4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide

C31H38ClF4N3O3 — CID 137355512

IUPAC4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide
SMILESCc1cc(N2CCC(CC3(C)CCN(C(=O)[C@](O)(c4cc(F)cc(Cl)c4)C(F)(F)F)CC3)CC2)ccc1C(=O)N(C)C
InChIInChI=1S/C31H38ClF4N3O3/c1-20-15-25(5-6-26(20)27(40)37(3)4)38-11-7-21(8-12-38)19-29(2)9-13-39(14-10-29)28(41)30(42,31(34,35)36)22-16-23(32)18-24(33)17-22/h5-6,15-18,21,42H,7-14,19H2,1-4H3/t30-/m1/s1
InChIKeyDUZSQPUPQJAXMD-SSEXGKCCSA-N
MW612.11 g/mol
LogP6.17
Rot. Bonds6

About 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide

4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide (PubChem CID 137355512) has the molecular formula C31H38ClF4N3O3 and a molecular weight of 612.11 g/mol. Its IUPAC name is 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide
PubChem CID137355512
Molecular FormulaC31H38ClF4N3O3
Molecular Weight612.11 g/mol
Exact Mass611.25
IUPAC Name4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide
SMILESCc1cc(N2CCC(CC3(C)CCN(C(=O)[C@](O)(c4cc(F)cc(Cl)c4)C(F)(F)F)CC3)CC2)ccc1C(=O)N(C)C
InChIInChI=1S/C31H38ClF4N3O3/c1-20-15-25(5-6-26(20)27(40)37(3)4)38-11-7-21(8-12-38)19-29(2)9-13-39(14-10-29)28(41)30(42,31(34,35)36)22-16-23(32)18-24(33)17-22/h5-6,15-18,21,42H,7-14,19H2,1-4H3/t30-/m1/s1
InChIKeyDUZSQPUPQJAXMD-SSEXGKCCSA-N
XLogP6.17
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.11
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide with MolForge

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Related Compounds

2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 127044605
4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 87813833
5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 122700623
2-chloro-N,N-dimethyl-4-[4-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperazin-1-yl]phenyl]benzamide
CID 129144032
(2R)-1-[4-[1-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145827
(2R)-1-[4-[1-[3-chloro-4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145828
(2R)-1-[4-[1-[3-chloro-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145835
(2R)-1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145836
(2R)-1-[4-[1-[3-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145837
1-[2-chloro-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]piperidin-1-yl]benzoyl]pyrrolidin-3-one
CID 129145843
(2R)-1-[4-[1-[3-chloro-4-(2-ethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145844
(2R)-1-[4-[1-[3-chloro-4-(3,3-dimethylpyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 129145845

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide?
The IUPAC name of 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide (CID 137355512) is 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide?
The canonical SMILES for 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide is Cc1cc(N2CCC(CC3(C)CCN(C(=O)[C@](O)(c4cc(F)cc(Cl)c4)C(F)(F)F)CC3)CC2)ccc1C(=O)N(C)C.
What is the InChIKey of 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide?
The InChIKey is DUZSQPUPQJAXMD-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H38ClF4N3O3/c1-20-15-25(5-6-26(20)27(40)37(3)4)38-11-7-21(8-12-38)19-29(2)9-13-39(14-10-29)28(41)30(42,31(34,35)36)22-16-23(32)18-24(33)17-22/h5-6,15-18,21,42H,7-14,19H2,1-4H3/t30-/m1/s1.
What are the key properties of 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide?
4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide has a molecular weight of 612.11 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(2R)-2-(3-chloro-5-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-4-methylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 137355512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).