N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine

C38H40Cl2F4N4O2 — CID 170696583

About N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine

N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine (PubChem CID 170696583) has the molecular formula C38H40Cl2F4N4O2 and a molecular weight of 731.66 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine.

Molecular Properties

• Compound Name: N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine
• PubChem CID: 170696583
• Molecular Formula: C38H40Cl2F4N4O2
• Molecular Weight: 731.66 g/mol
• Exact Mass: 730.25
• IUPAC Name: N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCC(F)(F)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCC(F)(F)CC1
• InChI: InChI=1S/C38H40Cl2F4N4O2/c1-49-32-20-23(6-7-24(32)21-46-26-10-15-37(41,42)16-11-26)35-34(40)29(14-19-45-35)28-4-3-5-30(33(28)39)31-9-8-25(36(48-31)50-2)22-47-27-12-17-38(43,44)18-13-27/h3-9,14,19-20,26-27,46-47H,10-13,15-18,21-22H2,1-2H3
• InChIKey: KUUNQMSICZKSEJ-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.66
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine?

The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine (CID 170696583) is N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine.

What is the SMILES notation for N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine?

The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCC(F)(F)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCC(F)(F)CC1.

What is the InChIKey of N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine?

The InChIKey is KUUNQMSICZKSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2F4N4O2/c1-49-32-20-23(6-7-24(32)21-46-26-10-15-37(41,42)16-11-26)35-34(40)29(14-19-45-35)28-4-3-5-30(33(28)39)31-9-8-25(36(48-31)50-2)22-47-27-12-17-38(43,44)18-13-27/h3-9,14,19-20,26-27,46-47H,10-13,15-18,21-22H2,1-2H3.

What are the key properties of N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine?

N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine has a molecular weight of 731.66 g/mol, XLogP of 10.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-chloro-4-[2-chloro-3-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-4,4-difluorocyclohexan-1-amine is sourced from PubChem (CID 170696583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).