N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide

C27H32ClF3N6O3 — CID 50925073

IUPACN-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C27H32ClF3N6O3/c28-21-4-6-22(7-5-21)34-26(40)37-14-12-35(13-15-37)10-11-36-9-8-23(18-36)33-24(38)17-32-25(39)19-2-1-3-20(16-19)27(29,30)31/h1-7,16,23H,8-15,17-18H2,(H,32,39)(H,33,38)(H,34,40)/t23-/m1/s1
InChIKeyCGZPULIQHWTFQQ-HSZRJFAPSA-N
MW581.04 g/mol
LogP3.13
Rot. Bonds8

About N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide (PubChem CID 50925073) has the molecular formula C27H32ClF3N6O3 and a molecular weight of 581.04 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
PubChem CID50925073
Molecular FormulaC27H32ClF3N6O3
Molecular Weight581.04 g/mol
Exact Mass580.22
IUPAC NameN-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C27H32ClF3N6O3/c28-21-4-6-22(7-5-21)34-26(40)37-14-12-35(13-15-37)10-11-36-9-8-23(18-36)33-24(38)17-32-25(39)19-2-1-3-20(16-19)27(29,30)31/h1-7,16,23H,8-15,17-18H2,(H,32,39)(H,33,38)(H,34,40)/t23-/m1/s1
InChIKeyCGZPULIQHWTFQQ-HSZRJFAPSA-N
XLogP3.13
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.04
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(3R)-1-[2-[1-(4-chlorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46842233
N-[2-oxo-2-[[(3R)-1-[2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 46842235
N-[2-oxo-2-[[(3R)-1-[2-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 46840540
N-[2-[[(3R)-1-[2-[1-(4-fluorobenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46842382
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 18426147
N-[2-[[1-[2-[4-(2-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 75582836
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[2-[[(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 508741
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
N-[2-[[1-[3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 68731641

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide (CID 50925073) is N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is CGZPULIQHWTFQQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32ClF3N6O3/c28-21-4-6-22(7-5-21)34-26(40)37-14-12-35(13-15-37)10-11-36-9-8-23(18-36)33-24(38)17-32-25(39)19-2-1-3-20(16-19)27(29,30)31/h1-7,16,23H,8-15,17-18H2,(H,32,39)(H,33,38)(H,34,40)/t23-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 581.04 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[2-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 50925073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).