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

C25H26F4N6O — CID 25263000

IUPACcis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(N[C@@H]2CCC[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)C2)nc(-c2ccccc2F)n1
InChIInChI=1S/C25H26F4N6O/c1-30-23-33-21(19-10-2-3-11-20(19)26)34-24(35-23)32-18-9-5-7-16(13-18)22(36)31-14-15-6-4-8-17(12-15)25(27,28)29/h2-4,6,8,10-12,16,18H,5,7,9,13-14H2,1H3,(H,31,36)(H2,30,32,33,34,35)/t16-,18+/m0/s1
InChIKeyONQZRQOTTRWUNR-FUHWJXTLSA-N
MW502.52 g/mol
LogP5.03
Rot. Bonds7

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

cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 25263000) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID25263000
Molecular FormulaC25H26F4N6O
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Namecis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(N[C@@H]2CCC[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)C2)nc(-c2ccccc2F)n1
InChIInChI=1S/C25H26F4N6O/c1-30-23-33-21(19-10-2-3-11-20(19)26)34-24(35-23)32-18-9-5-7-16(13-18)22(36)31-14-15-6-4-8-17(12-15)25(27,28)29/h2-4,6,8,10-12,16,18H,5,7,9,13-14H2,1H3,(H,31,36)(H2,30,32,33,34,35)/t16-,18+/m0/s1
InChIKeyONQZRQOTTRWUNR-FUHWJXTLSA-N
XLogP5.03
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1S)-N-[(2,4-dichlorophenyl)methyl]-3-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 143790570
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 67493454
cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 25263005
9-amino-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983719
N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]cyclopentanecarboxamide
CID 46450428
1-methyl-1-(3-methylcyclohexyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 112831729
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
N-[(2-chloro-4-cyanophenyl)methyl]-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 67493744
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 99849409
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 134036431
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27515044

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 25263000) is cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(N[C@@H]2CCC[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)C2)nc(-c2ccccc2F)n1.
What is the InChIKey of cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is ONQZRQOTTRWUNR-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-30-23-33-21(19-10-2-3-11-20(19)26)34-24(35-23)32-18-9-5-7-16(13-18)22(36)31-14-15-6-4-8-17(12-15)25(27,28)29/h2-4,6,8,10-12,16,18H,5,7,9,13-14H2,1H3,(H,31,36)(H2,30,32,33,34,35)/t16-,18+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 502.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[4-(2-fluorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25263000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).