4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C24H22F4N6 — CID 158391357

IUPAC4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1
InChIInChI=1S/C24H22F4N6/c1-14-4-7-19-20(11-14)34(21-8-10-30-23(33-21)31-16-3-2-9-29-13-16)22(32-19)15-5-6-18(25)17(12-15)24(26,27)28/h4-8,10-12,16,29H,2-3,9,13H2,1H3,(H,30,31,33)/t16-/m0/s1
InChIKeyGSCNFFZCMFDBPH-INIZCTEOSA-N
MW470.47 g/mol
LogP5.11
Rot. Bonds4

About 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 158391357) has the molecular formula C24H22F4N6 and a molecular weight of 470.47 g/mol. Its IUPAC name is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID158391357
Molecular FormulaC24H22F4N6
Molecular Weight470.47 g/mol
Exact Mass470.18
IUPAC Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1
InChIInChI=1S/C24H22F4N6/c1-14-4-7-19-20(11-14)34(21-8-10-30-23(33-21)31-16-3-2-9-29-13-16)22(32-19)15-5-6-18(25)17(12-15)24(26,27)28/h4-8,10-12,16,29H,2-3,9,13H2,1H3,(H,30,31,33)/t16-/m0/s1
InChIKeyGSCNFFZCMFDBPH-INIZCTEOSA-N
XLogP5.11
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-piperidin-3-ylpyrimidin-2-amine
CID 146315060
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 142742991
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 146961167
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 142742978
4-(6-methyl-2-quinolin-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine
CID 158666275
4-(azepan-1-yl)-N-piperidin-3-ylpyrimidin-2-amine
CID 66903769
2-[2-naphthalen-2-yl-3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]imidazol-4-yl]propanenitrile
CID 153397142
1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol
CID 159404689
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
4-chloro-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 71640268
cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158207064

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 158391357) is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ccc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1.
What is the InChIKey of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is GSCNFFZCMFDBPH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22F4N6/c1-14-4-7-19-20(11-14)34(21-8-10-30-23(33-21)31-16-3-2-9-29-13-16)22(32-19)15-5-6-18(25)17(12-15)24(26,27)28/h4-8,10-12,16,29H,2-3,9,13H2,1H3,(H,30,31,33)/t16-/m0/s1.
What are the key properties of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 470.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 158391357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).