N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C49H45F8N11O2 — CID 158134996

IUPACN-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCCCC2)n1.COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C25H23F4N5O.C24H22F4N6O/c1-35-17-8-10-21-20(14-17)32-23(15-7-9-19(26)18(13-15)25(27,28)29)34(21)22-11-12-30-24(33-22)31-16-5-3-2-4-6-16;1-35-16-5-7-20-19(12-16)32-22(14-4-6-18(25)17(11-14)24(26,27)28)34(20)21-8-10-30-23(33-21)31-15-3-2-9-29-13-15/h7-14,16H,2-6H2,1H3,(H,30,31,33);4-8,10-12,15,29H,2-3,9,13H2,1H3,(H,30,31,33)/t;15-/m.0/s1
InChIKeyFTFXJFCHUIWTNZ-OUSDXWPNSA-N
MW971.96 g/mol
LogP11.21
Rot. Bonds10

About N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 158134996) has the molecular formula C49H45F8N11O2 and a molecular weight of 971.96 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID158134996
Molecular FormulaC49H45F8N11O2
Molecular Weight971.96 g/mol
Exact Mass971.36
IUPAC NameN-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCCCC2)n1.COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(N[C@H]2CCCNC2)n1
InChIInChI=1S/C25H23F4N5O.C24H22F4N6O/c1-35-17-8-10-21-20(14-17)32-23(15-7-9-19(26)18(13-15)25(27,28)29)34(21)22-11-12-30-24(33-22)31-16-5-3-2-4-6-16;1-35-16-5-7-20-19(12-16)32-22(14-4-6-18(25)17(11-14)24(26,27)28)34(20)21-8-10-30-23(33-21)31-15-3-2-9-29-13-15/h7-14,16H,2-6H2,1H3,(H,30,31,33);4-8,10-12,15,29H,2-3,9,13H2,1H3,(H,30,31,33)/t;15-/m.0/s1
InChIKeyFTFXJFCHUIWTNZ-OUSDXWPNSA-N
XLogP11.21
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.96
LogP ≤ 511.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

Raf265
CID 11656518
1-Piperazineacetamide, 4-ethyl-N-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1-methyl-1H-benzimidazol-5-yl]oxy]-2-pyridinyl]-
CID 11387552
N'-[[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11706779
1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 16064449
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064891
N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064892
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[2-(5-methyl-1H-imidazol-2-yl)pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064893
6-Fluoro-8-methoxy-3,4-dimethyl-1-(3-methyl-4-pyridinyl)imidazo[1,5-a]quinoxaline
CID 42630071
6-Fluoro-8-methoxy-3,4-dimethyl-1-(4-methyl-3-pyridinyl)imidazo[1,5-a]quinoxaline
CID 42630072
6-Fluoro-8-methoxy-3,4-dimethyl-1-(2-methyl-3-pyridinyl)imidazo[1,5-a]quinoxaline
CID 42630073
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-7H-purin-8(9H)-one
CID 44565183

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 158134996) is N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(NC2CCCCC2)n1.COc1ccc2c(c1)nc(-c1ccc(F)c(C(F)(F)F)c1)n2-c1ccnc(N[C@H]2CCCNC2)n1.
What is the InChIKey of N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is FTFXJFCHUIWTNZ-OUSDXWPNSA-N. The full InChI is InChI=1S/C25H23F4N5O.C24H22F4N6O/c1-35-17-8-10-21-20(14-17)32-23(15-7-9-19(26)18(13-15)25(27,28)29)34(21)22-11-12-30-24(33-22)31-16-5-3-2-4-6-16;1-35-16-5-7-20-19(12-16)32-22(14-4-6-18(25)17(11-14)24(26,27)28)34(20)21-8-10-30-23(33-21)31-15-3-2-9-29-13-15/h7-14,16H,2-6H2,1H3,(H,30,31,33);4-8,10-12,15,29H,2-3,9,13H2,1H3,(H,30,31,33)/t;15-/m.0/s1.
What are the key properties of N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 971.96 g/mol, XLogP of 11.21, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 158134996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).