CFAOKUBAJMISRS-ICSRJNTNSA-N

Name: CFAOKUBAJMISRS-ICSRJNTNSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₃₁ClF₃N₅O — CID 162557032

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACcis-(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

SMILESCNc1nc(CCC[C@@H]2CCC[C@H](C(=O)NCc3ccc(Cl)cc3C(F)(F)F)C2)nc(-c2ccccc2)n1

InChIInChI=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

InChIKeyCFAOKUBAJMISRS-ICSRJNTNSA-N

MW546.04 g/mol

LogP6.70

Rot. Bonds9

About CFAOKUBAJMISRS-ICSRJNTNSA-N

CFAOKUBAJMISRS-ICSRJNTNSA-N (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	CFAOKUBAJMISRS-ICSRJNTNSA-N
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 Å²
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 CFAOKUBAJMISRS-ICSRJNTNSA-N?

The IUPAC name of CFAOKUBAJMISRS-ICSRJNTNSA-N (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 CFAOKUBAJMISRS-ICSRJNTNSA-N?

The canonical SMILES for CFAOKUBAJMISRS-ICSRJNTNSA-N 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 CFAOKUBAJMISRS-ICSRJNTNSA-N?

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 CFAOKUBAJMISRS-ICSRJNTNSA-N?

CFAOKUBAJMISRS-ICSRJNTNSA-N 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 CFAOKUBAJMISRS-ICSRJNTNSA-N is sourced from PubChem (CID 162557032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 162557032 — identifiers, structure, computed properties (public domain)

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