N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H29F3N4O3 — CID 57395219

IUPACN-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccncc3)CC2)C1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)19-3-1-2-17(14-19)23(34)30-15-22(33)31-20-8-13-32(16-20)21-4-9-24(35,10-5-21)18-6-11-29-12-7-18/h1-3,6-7,11-12,14,20-21,35H,4-5,8-10,13,15-16H2,(H,30,34)(H,31,33)/t20-,21?,24?/m1/s1
InChIKeyHCWVPYIWVWLGPP-UZGSZPBKSA-N
MW490.53 g/mol
LogP2.85
Rot. Bonds6

About N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 57395219) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID57395219
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccncc3)CC2)C1
InChIInChI=1S/C25H29F3N4O3/c26-25(27,28)19-3-1-2-17(14-19)23(34)30-15-22(33)31-20-8-13-32(16-20)21-4-9-24(35,10-5-21)18-6-11-29-12-7-18/h1-3,6-7,11-12,14,20-21,35H,4-5,8-10,13,15-16H2,(H,30,34)(H,31,33)/t20-,21?,24?/m1/s1
InChIKeyHCWVPYIWVWLGPP-UZGSZPBKSA-N
XLogP2.85
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 57395219) is N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccncc3)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HCWVPYIWVWLGPP-UZGSZPBKSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c26-25(27,28)19-3-1-2-17(14-19)23(34)30-15-22(33)31-20-8-13-32(16-20)21-4-9-24(35,10-5-21)18-6-11-29-12-7-18/h1-3,6-7,11-12,14,20-21,35H,4-5,8-10,13,15-16H2,(H,30,34)(H,31,33)/t20-,21?,24?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-(4-hydroxy-4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57395219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).