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

C24H22F4N6O — CID 142742991

IUPAC4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1
InChIInChI=1S/C24H22F4N6O/c1-35-16-5-7-19-20(12-16)34(21-8-10-30-23(33-21)31-15-3-2-9-29-13-15)22(32-19)14-4-6-18(25)17(11-14)24(26,27)28/h4-8,10-12,15,29H,2-3,9,13H2,1H3,(H,30,31,33)/t15-/m0/s1
InChIKeyAKPNMABOVPPZJR-HNNXBMFYSA-N
MW486.47 g/mol
LogP4.81
Rot. Bonds5

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

4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 142742991) has the molecular formula C24H22F4N6O and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID142742991
Molecular FormulaC24H22F4N6O
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC Name4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc2nc(-c3ccc(F)c(C(F)(F)F)c3)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1
InChIInChI=1S/C24H22F4N6O/c1-35-16-5-7-19-20(12-16)34(21-8-10-30-23(33-21)31-15-3-2-9-29-13-15)22(32-19)14-4-6-18(25)17(11-14)24(26,27)28/h4-8,10-12,15,29H,2-3,9,13H2,1H3,(H,30,31,33)/t15-/m0/s1
InChIKeyAKPNMABOVPPZJR-HNNXBMFYSA-N
XLogP4.81
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 142742991) is 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is COc1ccc2nc(-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-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is AKPNMABOVPPZJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F4N6O/c1-35-16-5-7-19-20(12-16)34(21-8-10-30-23(33-21)31-15-3-2-9-29-13-15)22(32-19)14-4-6-18(25)17(11-14)24(26,27)28/h4-8,10-12,15,29H,2-3,9,13H2,1H3,(H,30,31,33)/t15-/m0/s1.
What are the key properties of 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 486.47 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 142742991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).