(1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

C33H40F3N5 — CID 144513401

About (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine

(1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (PubChem CID 144513401) has the molecular formula C33H40F3N5 and a molecular weight of 563.71 g/mol. Its IUPAC name is (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
• PubChem CID: 144513401
• Molecular Formula: C33H40F3N5
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.32
• IUPAC Name: (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine
• SMILES: FC(F)(F)c1ccc(N2CCCC(N[C@@H]3CCCCC3Nc3cc(-c4cccc(C5CCCN5)c4)ccn3)C2)cc1
• InChI: InChI=1S/C33H40F3N5/c34-33(35,36)26-12-14-28(15-13-26)41-19-5-8-27(22-41)39-30-9-1-2-10-31(30)40-32-21-24(16-18-38-32)23-6-3-7-25(20-23)29-11-4-17-37-29/h3,6-7,12-16,18,20-21,27,29-31,37,39H,1-2,4-5,8-11,17,19,22H2,(H,38,40)/t27?,29?,30-,31?/m1/s1
• InChIKey: BQWJOVKMPDFNNS-KELCCMETSA-N
• XLogP: 7.17
• TPSA: 52.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?

The IUPAC name of (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine (CID 144513401) is (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine.

What is the SMILES notation for (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?

The canonical SMILES for (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is FC(F)(F)c1ccc(N2CCCC(N[C@@H]3CCCCC3Nc3cc(-c4cccc(C5CCCN5)c4)ccn3)C2)cc1.

What is the InChIKey of (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?

The InChIKey is BQWJOVKMPDFNNS-KELCCMETSA-N. The full InChI is InChI=1S/C33H40F3N5/c34-33(35,36)26-12-14-28(15-13-26)41-19-5-8-27(22-41)39-30-9-1-2-10-31(30)40-32-21-24(16-18-38-32)23-6-3-7-25(20-23)29-11-4-17-37-29/h3,6-7,12-16,18,20-21,27,29-31,37,39H,1-2,4-5,8-11,17,19,22H2,(H,38,40)/t27?,29?,30-,31?/m1/s1.

What are the key properties of (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine?

(1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine has a molecular weight of 563.71 g/mol, XLogP of 7.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-N-[4-(3-pyrrolidin-2-ylphenyl)-2-pyridinyl]-1-N-[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 144513401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).