cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide

C28H31ClF3N5O — CID 162557032

About cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide

cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 162557032) has the molecular formula C28H31ClF3N5O and a molecular weight of 546.04 g/mol. Its IUPAC name is cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide
• PubChem CID: 162557032
• Molecular Formula: C28H31ClF3N5O
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.22
• IUPAC Name: cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide
• SMILES: CNc1nc(CCC[C@@H]2CCC[C@H](C(=O)NCc3ccc(Cl)cc3C(F)(F)F)C2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C28H31ClF3N5O/c1-33-27-36-24(35-25(37-27)19-9-3-2-4-10-19)12-6-8-18-7-5-11-20(15-18)26(38)34-17-21-13-14-22(29)16-23(21)28(30,31)32/h2-4,9-10,13-14,16,18,20H,5-8,11-12,15,17H2,1H3,(H,34,38)(H,33,35,36,37)/t18-,20-/m0/s1
• InChIKey: CFAOKUBAJMISRS-ICSRJNTNSA-N
• XLogP: 6.70
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide (CID 162557032) is cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide is CNc1nc(CCC[C@@H]2CCC[C@H](C(=O)NCc3ccc(Cl)cc3C(F)(F)F)C2)nc(-c2ccccc2)n1.

What is the InChIKey of cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide?

The InChIKey is CFAOKUBAJMISRS-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H31ClF3N5O/c1-33-27-36-24(35-25(37-27)19-9-3-2-4-10-19)12-6-8-18-7-5-11-20(15-18)26(38)34-17-21-13-14-22(29)16-23(21)28(30,31)32/h2-4,9-10,13-14,16,18,20H,5-8,11-12,15,17H2,1H3,(H,34,38)(H,33,35,36,37)/t18-,20-/m0/s1.

What are the key properties of cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide?

cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 546.04 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[3-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162557032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).