N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide

C30H31F4N3O — CID 67422420

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C1(c2ccccc2)CC1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H31F4N3O/c1-35(20-22-10-12-26(31)13-11-22)28(38)29(23-6-3-2-4-7-23)19-25(29)21-36-14-16-37(17-15-36)27-9-5-8-24(18-27)30(32,33)34/h2-13,18,25H,14-17,19-21H2,1H3
InChIKeyVFPGOHXMWITXBG-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.58
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide

N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 67422420) has the molecular formula C30H31F4N3O and a molecular weight of 525.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
PubChem CID67422420
Molecular FormulaC30H31F4N3O
Molecular Weight525.59 g/mol
Exact Mass525.24
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1)C(=O)C1(c2ccccc2)CC1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H31F4N3O/c1-35(20-22-10-12-26(31)13-11-22)28(38)29(23-6-3-2-4-7-23)19-25(29)21-36-14-16-37(17-15-36)27-9-5-8-24(18-27)30(32,33)34/h2-13,18,25H,14-17,19-21H2,1H3
InChIKeyVFPGOHXMWITXBG-UHFFFAOYSA-N
XLogP5.58
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-N-(2-phenylethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 142777853
cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423837
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-benzyl-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423141
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 11713642
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 38104074
1-acetyl-N-methyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39915165
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
(Z)-but-2-enedioic acid;N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]acetamide
CID 15942812
N-[(4-fluorophenyl)methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30766739
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide (CID 67422420) is N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide is CN(Cc1ccc(F)cc1)C(=O)C1(c2ccccc2)CC1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is VFPGOHXMWITXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N3O/c1-35(20-22-10-12-26(31)13-11-22)28(38)29(23-6-3-2-4-7-23)19-25(29)21-36-14-16-37(17-15-36)27-9-5-8-24(18-27)30(32,33)34/h2-13,18,25H,14-17,19-21H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide?
N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 67422420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).