N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H31F3N4O4S — CID 69365214

IUPACN-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCOC1C(C2CNC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CCC(O)C1c1cncs1
InChIInChI=1S/C25H31F3N4O4S/c1-2-36-23-16(6-7-19(33)22(23)20-11-30-13-37-20)17-9-29-10-18(17)32-21(34)12-31-24(35)14-4-3-5-15(8-14)25(26,27)28/h3-5,8,11,13,16-19,22-23,29,33H,2,6-7,9-10,12H2,1H3,(H,31,35)(H,32,34)/t16?,17?,18-,19?,22?,23?/m0/s1
InChIKeyLNTYLKGMRZNTPQ-SOISEBFCSA-N
MW540.61 g/mol
LogP2.56
Rot. Bonds8

About N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69365214) has the molecular formula C25H31F3N4O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69365214
Molecular FormulaC25H31F3N4O4S
Molecular Weight540.61 g/mol
Exact Mass540.20
IUPAC NameN-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCOC1C(C2CNC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CCC(O)C1c1cncs1
InChIInChI=1S/C25H31F3N4O4S/c1-2-36-23-16(6-7-19(33)22(23)20-11-30-13-37-20)17-9-29-10-18(17)32-21(34)12-31-24(35)14-4-3-5-15(8-14)25(26,27)28/h3-5,8,11,13,16-19,22-23,29,33H,2,6-7,9-10,12H2,1H3,(H,31,35)(H,32,34)/t16?,17?,18-,19?,22?,23?/m0/s1
InChIKeyLNTYLKGMRZNTPQ-SOISEBFCSA-N
XLogP2.56
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[(1S,2S)-2-[(4-iodobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 142158591
N-[2-[[(3R)-4-[1-(4-acetamido-3-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91234334
N-[2-[azetidin-3-yl-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67425221
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 66787294
N-[2-[[(1S,2R)-2-[(4-chlorobenzoyl)amino]cyclopentyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10139931
N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]-3-(trifluoromethyl)benzamide
CID 18426164
tert-butyl (3S,4S)-3-hydroxy-4-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59556090
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67004650

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69365214) is N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCOC1C(C2CNC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CCC(O)C1c1cncs1.
What is the InChIKey of N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LNTYLKGMRZNTPQ-SOISEBFCSA-N. The full InChI is InChI=1S/C25H31F3N4O4S/c1-2-36-23-16(6-7-19(33)22(23)20-11-30-13-37-20)17-9-29-10-18(17)32-21(34)12-31-24(35)14-4-3-5-15(8-14)25(26,27)28/h3-5,8,11,13,16-19,22-23,29,33H,2,6-7,9-10,12H2,1H3,(H,31,35)(H,32,34)/t16?,17?,18-,19?,22?,23?/m0/s1.
What are the key properties of N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 540.61 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-4-[2-ethoxy-4-hydroxy-3-(1,3-thiazol-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69365214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).