N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C30H38F3N3O5 — CID 66787740

About N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787740) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787740
• Molecular Formula: C30H38F3N3O5
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.28
• IUPAC Name: N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCCO[C@H]1CN(C2CCC(O)(c3ccc(OC)cc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H38F3N3O5/c1-3-15-41-26-19-36(23-11-13-29(39,14-12-23)21-7-9-24(40-2)10-8-21)18-25(26)35-27(37)17-34-28(38)20-5-4-6-22(16-20)30(31,32)33/h4-10,16,23,25-26,39H,3,11-15,17-19H2,1-2H3,(H,34,38)(H,35,37)/t23?,25-,26-,29?/m0/s1
• InChIKey: RCUMNFOFNDIQIF-XOTWMYLBSA-N
• XLogP: 3.87
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787740) is N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCO[C@H]1CN(C2CCC(O)(c3ccc(OC)cc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is RCUMNFOFNDIQIF-XOTWMYLBSA-N. The full InChI is InChI=1S/C30H38F3N3O5/c1-3-15-41-26-19-36(23-11-13-29(39,14-12-23)21-7-9-24(40-2)10-8-21)18-25(26)35-27(37)17-34-28(38)20-5-4-6-22(16-20)30(31,32)33/h4-10,16,23,25-26,39H,3,11-15,17-19H2,1-2H3,(H,34,38)(H,35,37)/t23?,25-,26-,29?/m0/s1.

What are the key properties of N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 577.64 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).