tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol

C68H79Cl4F7IN3O8 — CID 161471916

IUPACtert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol
SMILESC=C(C(=O)OC(C)(C)C)c1ccc(F)c(Cl)c1.C=C(C)C(=O)OC(C)(C)C.CC1CN(C2(C)CCN(C(=O)C3(c4ccc(F)c(Cl)c4)CC3)CC2)CCN1C(C)c1ccc(C(F)(F)F)cc1.CO.Fc1ccc(I)cc1Cl.O=C(O)C1(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C30H36ClF4N3O.C13H14ClFO2.C10H8ClFO2.C8H14O2.C6H3ClFI.CH4O/c1-20-19-37(16-17-38(20)21(2)22-4-6-23(7-5-22)30(33,34)35)28(3)12-14-36(15-13-28)27(39)29(10-11-29)24-8-9-26(32)25(31)18-24;1-8(12(16)17-13(2,3)4)9-5-6-11(15)10(14)7-9;11-7-5-6(1-2-8(7)12)10(3-4-10)9(13)14;1-6(2)7(9)10-8(3,4)5;7-5-3-4(9)1-2-6(5)8;1-2/h4-9,18,20-21H,10-17,19H2,1-3H3;5-7H,1H2,2-4H3;1-2,5H,3-4H2,(H,13,14);1H2,2-5H3;1-3H;2H,1H3
InChIKeyWDEXZTFZJXKUTJ-UHFFFAOYSA-N
MW1468.09 g/mol
LogP17.70
Rot. Bonds10

About tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol

tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol (PubChem CID 161471916) has the molecular formula C68H79Cl4F7IN3O8 and a molecular weight of 1468.09 g/mol. Its IUPAC name is tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol.

Molecular Properties

Compound Nametert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol
PubChem CID161471916
Molecular FormulaC68H79Cl4F7IN3O8
Molecular Weight1468.09 g/mol
Exact Mass1465.36
IUPAC Nametert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol
SMILESC=C(C(=O)OC(C)(C)C)c1ccc(F)c(Cl)c1.C=C(C)C(=O)OC(C)(C)C.CC1CN(C2(C)CCN(C(=O)C3(c4ccc(F)c(Cl)c4)CC3)CC2)CCN1C(C)c1ccc(C(F)(F)F)cc1.CO.Fc1ccc(I)cc1Cl.O=C(O)C1(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C30H36ClF4N3O.C13H14ClFO2.C10H8ClFO2.C8H14O2.C6H3ClFI.CH4O/c1-20-19-37(16-17-38(20)21(2)22-4-6-23(7-5-22)30(33,34)35)28(3)12-14-36(15-13-28)27(39)29(10-11-29)24-8-9-26(32)25(31)18-24;1-8(12(16)17-13(2,3)4)9-5-6-11(15)10(14)7-9;11-7-5-6(1-2-8(7)12)10(3-4-10)9(13)14;1-6(2)7(9)10-8(3,4)5;7-5-3-4(9)1-2-6(5)8;1-2/h4-9,18,20-21H,10-17,19H2,1-3H3;5-7H,1H2,2-4H3;1-2,5H,3-4H2,(H,13,14);1H2,2-5H3;1-3H;2H,1H3
InChIKeyWDEXZTFZJXKUTJ-UHFFFAOYSA-N
XLogP17.70
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001468.09
LogP ≤ 517.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 21336251
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[(3S)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 175262574
1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone
CID 142987512
[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 59824017
tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 10863379
tert-butyl 4-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 71096758
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10296634
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone
CID 87452440
(2S)-2-methyl-4-(4-methylpiperidin-4-yl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperazine
CID 70806684
tert-butyl 4-[4-[(S)-[(2S)-2,4-dimethylpiperazin-1-yl]-phenylmethyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 142174887
[3-(cyclopropylmethoxy)thiophen-2-yl]-[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone;[3-(cyclopropylmethoxy)thiophen-2-yl]-[4-methyl-4-[(3R)-3-methyl-4-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3,5-dichlorophenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-propoxythiophen-3-yl)methanone;(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
CID 158080623
tert-butyl 4-[(3S)-4-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carboxylate
CID 59017285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol?
The IUPAC name of tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol (CID 161471916) is tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol.
What is the SMILES notation for tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol?
The canonical SMILES for tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol is C=C(C(=O)OC(C)(C)C)c1ccc(F)c(Cl)c1.C=C(C)C(=O)OC(C)(C)C.CC1CN(C2(C)CCN(C(=O)C3(c4ccc(F)c(Cl)c4)CC3)CC2)CCN1C(C)c1ccc(C(F)(F)F)cc1.CO.Fc1ccc(I)cc1Cl.O=C(O)C1(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol?
The InChIKey is WDEXZTFZJXKUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF4N3O.C13H14ClFO2.C10H8ClFO2.C8H14O2.C6H3ClFI.CH4O/c1-20-19-37(16-17-38(20)21(2)22-4-6-23(7-5-22)30(33,34)35)28(3)12-14-36(15-13-28)27(39)29(10-11-29)24-8-9-26(32)25(31)18-24;1-8(12(16)17-13(2,3)4)9-5-6-11(15)10(14)7-9;11-7-5-6(1-2-8(7)12)10(3-4-10)9(13)14;1-6(2)7(9)10-8(3,4)5;7-5-3-4(9)1-2-6(5)8;1-2/h4-9,18,20-21H,10-17,19H2,1-3H3;5-7H,1H2,2-4H3;1-2,5H,3-4H2,(H,13,14);1H2,2-5H3;1-3H;2H,1H3.
What are the key properties of tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol?
tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol has a molecular weight of 1468.09 g/mol, XLogP of 17.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloro-4-fluorophenyl)prop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-chloro-1-fluoro-4-iodobenzene;1-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylic acid;[1-(3-chloro-4-fluorophenyl)cyclopropyl]-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone;methanol is sourced from PubChem (CID 161471916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).