(3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

C25H22ClF2N5O — CID 90413033

IUPAC(3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc3c(cc2F)ncn3Cc2cccc(F)c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C25H22ClF2N5O/c26-20-12-30-24(32-25(34)16-4-2-6-29-11-16)9-18(20)19-8-23-22(10-21(19)28)31-14-33(23)13-15-3-1-5-17(27)7-15/h1,3,5,7-10,12,14,16,29H,2,4,6,11,13H2,(H,30,32,34)/t16-/m1/s1
InChIKeyJIPFFSFVAMRRPS-MRXNPFEDSA-N
MW481.93 g/mol
LogP5.02
Rot. Bonds5

About (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

(3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 90413033) has the molecular formula C25H22ClF2N5O and a molecular weight of 481.93 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID90413033
Molecular FormulaC25H22ClF2N5O
Molecular Weight481.93 g/mol
Exact Mass481.15
IUPAC Name(3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2cc3c(cc2F)ncn3Cc2cccc(F)c2)c(Cl)cn1)[C@@H]1CCCNC1
InChIInChI=1S/C25H22ClF2N5O/c26-20-12-30-24(32-25(34)16-4-2-6-29-11-16)9-18(20)19-8-23-22(10-21(19)28)31-14-33(23)13-15-3-1-5-17(27)7-15/h1,3,5,7-10,12,14,16,29H,2,4,6,11,13H2,(H,30,32,34)/t16-/m1/s1
InChIKeyJIPFFSFVAMRRPS-MRXNPFEDSA-N
XLogP5.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 90413033) is (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2cc3c(cc2F)ncn3Cc2cccc(F)c2)c(Cl)cn1)[C@@H]1CCCNC1.
What is the InChIKey of (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is JIPFFSFVAMRRPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22ClF2N5O/c26-20-12-30-24(32-25(34)16-4-2-6-29-11-16)9-18(20)19-8-23-22(10-21(19)28)31-14-33(23)13-15-3-1-5-17(27)7-15/h1,3,5,7-10,12,14,16,29H,2,4,6,11,13H2,(H,30,32,34)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 481.93 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[6-fluoro-3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 90413033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).