N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H29F6N3O4 — CID 87799144

IUPACN-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@]1(C2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CNC[C@@H]1O
InChIInChI=1S/C27H29F6N3O4/c28-26(29,30)19-5-1-3-16(11-19)23(39)35-14-22(38)36-25(15-34-13-21(25)37)17-7-9-24(40,10-8-17)18-4-2-6-20(12-18)27(31,32)33/h1-6,11-12,17,21,34,37,40H,7-10,13-15H2,(H,35,39)(H,36,38)/t17?,21-,24?,25+/m0/s1
InChIKeyBDJPQKWZRJSAGE-KZJBJUIFSA-N
MW573.53 g/mol
LogP3.35
Rot. Bonds6

About N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 87799144) has the molecular formula C27H29F6N3O4 and a molecular weight of 573.53 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID87799144
Molecular FormulaC27H29F6N3O4
Molecular Weight573.53 g/mol
Exact Mass573.21
IUPAC NameN-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@]1(C2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CNC[C@@H]1O
InChIInChI=1S/C27H29F6N3O4/c28-26(29,30)19-5-1-3-16(11-19)23(39)35-14-22(38)36-25(15-34-13-21(25)37)17-7-9-24(40,10-8-17)18-4-2-6-20(12-18)27(31,32)33/h1-6,11-12,17,21,34,37,40H,7-10,13-15H2,(H,35,39)(H,36,38)/t17?,21-,24?,25+/m0/s1
InChIKeyBDJPQKWZRJSAGE-KZJBJUIFSA-N
XLogP3.35
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[(3S,4S)-3-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365277
N-[2-[[(3S,4S)-3-[4-(4-bromophenyl)cyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69367580
N-[2-[[(3R)-3-[4-hydroxy-4-[4-(methylcarbamoyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364826
N-[2-[[(3S,4S)-1-[4-(3-chlorophenyl)-4-hydroxycyclohexyl]-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10459927
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350
N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69364974
N-[2-[azetidin-3-yl-[4-(6-fluoro-3-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67424492
N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-3-(trifluoromethyl)benzamide
CID 18426164
3-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-N,N-dimethylbenzamide
CID 66787496
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 87799144) is N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@]1(C2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CNC[C@@H]1O.
What is the InChIKey of N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BDJPQKWZRJSAGE-KZJBJUIFSA-N. The full InChI is InChI=1S/C27H29F6N3O4/c28-26(29,30)19-5-1-3-16(11-19)23(39)35-14-22(38)36-25(15-34-13-21(25)37)17-7-9-24(40,10-8-17)18-4-2-6-20(12-18)27(31,32)33/h1-6,11-12,17,21,34,37,40H,7-10,13-15H2,(H,35,39)(H,36,38)/t17?,21-,24?,25+/m0/s1.
What are the key properties of N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 573.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S,4S)-4-hydroxy-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87799144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).