N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

C28H35F3N4O3 — CID 66787294

About N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787294) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787294
• Molecular Formula: C28H35F3N4O3
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: CCCO[C@H]1CN(C2CCC(c3ccncc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H35F3N4O3/c1-2-14-38-25-18-35(23-8-6-19(7-9-23)20-10-12-32-13-11-20)17-24(25)34-26(36)16-33-27(37)21-4-3-5-22(15-21)28(29,30)31/h3-5,10-13,15,19,23-25H,2,6-9,14,16-18H2,1H3,(H,33,37)(H,34,36)/t19?,23?,24-,25-/m0/s1
• InChIKey: FEFXPONLJKQWEC-WTUOKKPGSA-N
• XLogP: 4.15
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 66787294) is N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is CCCO[C@H]1CN(C2CCC(c3ccncc3)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FEFXPONLJKQWEC-WTUOKKPGSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-2-14-38-25-18-35(23-8-6-19(7-9-23)20-10-12-32-13-11-20)17-24(25)34-26(36)16-33-27(37)21-4-3-5-22(15-21)28(29,30)31/h3-5,10-13,15,19,23-25H,2,6-9,14,16-18H2,1H3,(H,33,37)(H,34,36)/t19?,23?,24-,25-/m0/s1.

What are the key properties of N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide?

N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 532.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).