N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H35F3N4O4 — CID 66787793

About N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787793) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787793
• Molecular Formula: C29H35F3N4O4
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCNC(=O)c1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
• InChI: InChI=1S/C29H35F3N4O4/c1-2-33-26(38)19-6-8-21(9-7-19)28(40)13-10-24(11-14-28)36-15-12-23(18-36)35-25(37)17-34-27(39)20-4-3-5-22(16-20)29(30,31)32/h3-9,16,23-24,40H,2,10-15,17-18H2,1H3,(H,33,38)(H,34,39)(H,35,37)/t23-,24?,28?/m1/s1
• InChIKey: PZOLHWDIPNOWRU-QXIWCURZSA-N
• XLogP: 3.21
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787793) is N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCNC(=O)c1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1.

What is the InChIKey of N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is PZOLHWDIPNOWRU-QXIWCURZSA-N. The full InChI is InChI=1S/C29H35F3N4O4/c1-2-33-26(38)19-6-8-21(9-7-19)28(40)13-10-24(11-14-28)36-15-12-23(18-36)35-25(37)17-34-27(39)20-4-3-5-22(16-20)29(30,31)32/h3-9,16,23-24,40H,2,10-15,17-18H2,1H3,(H,33,38)(H,34,39)(H,35,37)/t23-,24?,28?/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 560.62 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-[4-(ethylcarbamoyl)phenyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).