N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H28F3N5O3 — CID 69364974

About N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69364974) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69364974
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: N#Cc1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)nc1
• InChI: InChI=1S/C26H28F3N5O3/c27-26(28,29)20-3-1-2-18(12-20)23(36)33-15-22(35)34-24(10-11-31-16-24)19-6-8-25(37,9-7-19)21-5-4-17(13-30)14-32-21/h1-5,12,14,19,31,37H,6-11,15-16H2,(H,33,36)(H,34,35)/t19?,24-,25?/m0/s1
• InChIKey: CQYBWDGAWYWEJW-WDEWVQCLSA-N
• XLogP: 2.63
• TPSA: 127.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69364974) is N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is N#Cc1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)nc1.

What is the InChIKey of N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is CQYBWDGAWYWEJW-WDEWVQCLSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c27-26(28,29)20-3-1-2-18(12-20)23(36)33-15-22(35)34-24(10-11-31-16-24)19-6-8-25(37,9-7-19)21-5-4-17(13-30)14-32-21/h1-5,12,14,19,31,37H,6-11,15-16H2,(H,33,36)(H,34,35)/t19?,24-,25?/m0/s1.

What are the key properties of N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 515.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-3-[4-(5-cyano-2-pyridinyl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69364974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).