N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C30H32F3N5O3 — CID 11330529

About N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11330529) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11330529
• Molecular Formula: C30H32F3N5O3
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cccnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H32F3N5O3/c31-30(32,33)23-5-1-3-20(15-23)28(40)36-18-27(39)38-14-10-25(19-38)37-24-8-11-29(41,12-9-24)26-7-6-22(17-35-26)21-4-2-13-34-16-21/h1-7,13,15-17,24-25,37,41H,8-12,14,18-19H2,(H,36,40)/t24?,25-,29?/m0/s1
• InChIKey: JVBQOWJARKQGSK-QEWQDDMJSA-N
• XLogP: 3.91
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11330529) is N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cccnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JVBQOWJARKQGSK-QEWQDDMJSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c31-30(32,33)23-5-1-3-20(15-23)28(40)36-18-27(39)38-14-10-25(19-38)37-24-8-11-29(41,12-9-24)26-7-6-22(17-35-26)21-4-2-13-34-16-21/h1-7,13,15-17,24-25,37,41H,8-12,14,18-19H2,(H,36,40)/t24?,25-,29?/m0/s1.

What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 567.61 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11330529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).