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

C25H26ClF3N6O — CID 59448224

IUPACcis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(N[C@@H]2CCC[C@H](C(=O)NCc3ccc(Cl)cc3C(F)(F)F)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H26ClF3N6O/c1-30-23-33-21(15-6-3-2-4-7-15)34-24(35-23)32-19-9-5-8-16(12-19)22(36)31-14-17-10-11-18(26)13-20(17)25(27,28)29/h2-4,6-7,10-11,13,16,19H,5,8-9,12,14H2,1H3,(H,31,36)(H2,30,32,33,34,35)/t16-,19+/m0/s1
InChIKeyRBFBKDIQCUKUCW-QFBILLFUSA-N
MW518.97 g/mol
LogP5.54
Rot. Bonds7

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

cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 59448224) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID59448224
Molecular FormulaC25H26ClF3N6O
Molecular Weight518.97 g/mol
Exact Mass518.18
IUPAC Namecis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(N[C@@H]2CCC[C@H](C(=O)NCc3ccc(Cl)cc3C(F)(F)F)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H26ClF3N6O/c1-30-23-33-21(15-6-3-2-4-7-15)34-24(35-23)32-19-9-5-8-16(12-19)22(36)31-14-17-10-11-18(26)13-20(17)25(27,28)29/h2-4,6-7,10-11,13,16,19H,5,8-9,12,14H2,1H3,(H,31,36)(H2,30,32,33,34,35)/t16-,19+/m0/s1
InChIKeyRBFBKDIQCUKUCW-QFBILLFUSA-N
XLogP5.54
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 59448224) is cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(N[C@@H]2CCC[C@H](C(=O)NCc3ccc(Cl)cc3C(F)(F)F)C2)nc(-c2ccccc2)n1.
What is the InChIKey of cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is RBFBKDIQCUKUCW-QFBILLFUSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/c1-30-23-33-21(15-6-3-2-4-7-15)34-24(35-23)32-19-9-5-8-16(12-19)22(36)31-14-17-10-11-18(26)13-20(17)25(27,28)29/h2-4,6-7,10-11,13,16,19H,5,8-9,12,14H2,1H3,(H,31,36)(H2,30,32,33,34,35)/t16-,19+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 518.97 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 59448224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).