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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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).