N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O3 — CID 66786978

About N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66786978) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66786978
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCCCC2)C[C@H]1OCc1cccnc1
• InChI: InChI=1S/C26H31F3N4O3/c27-26(28,29)20-8-4-7-19(12-20)25(35)31-14-24(34)32-22-15-33(21-9-2-1-3-10-21)16-23(22)36-17-18-6-5-11-30-13-18/h4-8,11-13,21-23H,1-3,9-10,14-17H2,(H,31,35)(H,32,34)/t22-,23+/m0/s1
• InChIKey: RQHCXVKNDMXMHM-XZOQPEGZSA-N
• XLogP: 3.55
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66786978) is N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CN(C2CCCCC2)C[C@H]1OCc1cccnc1.

What is the InChIKey of N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RQHCXVKNDMXMHM-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c27-26(28,29)20-8-4-7-19(12-20)25(35)31-14-24(34)32-22-15-33(21-9-2-1-3-10-21)16-23(22)36-17-18-6-5-11-30-13-18/h4-8,11-13,21-23H,1-3,9-10,14-17H2,(H,31,35)(H,32,34)/t22-,23+/m0/s1.

What are the key properties of N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66786978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).