N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide

C35H42F3N5O — CID 71233152

About N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide

N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide (PubChem CID 71233152) has the molecular formula C35H42F3N5O and a molecular weight of 605.75 g/mol. Its IUPAC name is N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
• PubChem CID: 71233152
• Molecular Formula: C35H42F3N5O
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.33
• IUPAC Name: N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
• SMILES: O=C(NC1CCCC1)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1
• InChI: InChI=1S/C35H42F3N5O/c36-35(37,38)27-14-16-30(17-15-27)43-20-6-11-29(23-43)40-31-12-3-4-13-32(31)42-33-22-25(18-19-39-33)24-7-5-8-26(21-24)34(44)41-28-9-1-2-10-28/h5,7-8,14-19,21-22,28-29,31-32,40H,1-4,6,9-13,20,23H2,(H,39,42)(H,41,44)/t29-,31+,32+/m0/s1
• InChIKey: PZHBYVSBUTVDTH-JIZBBPSKSA-N
• XLogP: 7.42
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?

The IUPAC name of N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide (CID 71233152) is N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide.

What is the SMILES notation for N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?

The canonical SMILES for N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide is O=C(NC1CCCC1)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3N[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1.

What is the InChIKey of N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?

The InChIKey is PZHBYVSBUTVDTH-JIZBBPSKSA-N. The full InChI is InChI=1S/C35H42F3N5O/c36-35(37,38)27-14-16-30(17-15-27)43-20-6-11-29(23-43)40-31-12-3-4-13-32(31)42-33-22-25(18-19-39-33)24-7-5-8-26(21-24)34(44)41-28-9-1-2-10-28/h5,7-8,14-19,21-22,28-29,31-32,40H,1-4,6,9-13,20,23H2,(H,39,42)(H,41,44)/t29-,31+,32+/m0/s1.

What are the key properties of N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?

N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide has a molecular weight of 605.75 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 71233152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).