(3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol

C25H25ClFN5O — CID 158573382

IUPAC(3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
SMILESCc1ccc2nc(-c3c(C)ncc(-c4cc(F)cc(Cl)c4)c3N3CC[C@@H](N)[C@@H](O)C3)[nH]c2c1
InChIInChI=1S/C25H25ClFN5O/c1-13-3-4-20-21(7-13)31-25(30-20)23-14(2)29-11-18(15-8-16(26)10-17(27)9-15)24(23)32-6-5-19(28)22(33)12-32/h3-4,7-11,19,22,33H,5-6,12,28H2,1-2H3,(H,30,31)/t19-,22+/m1/s1
InChIKeyHSIYFKGDPSXXLC-KNQAVFIVSA-N
MW465.96 g/mol
LogP4.60
Rot. Bonds3

About (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol

(3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol (PubChem CID 158573382) has the molecular formula C25H25ClFN5O and a molecular weight of 465.96 g/mol. Its IUPAC name is (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
PubChem CID158573382
Molecular FormulaC25H25ClFN5O
Molecular Weight465.96 g/mol
Exact Mass465.17
IUPAC Name(3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol
SMILESCc1ccc2nc(-c3c(C)ncc(-c4cc(F)cc(Cl)c4)c3N3CC[C@@H](N)[C@@H](O)C3)[nH]c2c1
InChIInChI=1S/C25H25ClFN5O/c1-13-3-4-20-21(7-13)31-25(30-20)23-14(2)29-11-18(15-8-16(26)10-17(27)9-15)24(23)32-6-5-19(28)22(33)12-32/h3-4,7-11,19,22,33H,5-6,12,28H2,1-2H3,(H,30,31)/t19-,22+/m1/s1
InChIKeyHSIYFKGDPSXXLC-KNQAVFIVSA-N
XLogP4.60
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol (CID 158573382) is (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol is Cc1ccc2nc(-c3c(C)ncc(-c4cc(F)cc(Cl)c4)c3N3CC[C@@H](N)[C@@H](O)C3)[nH]c2c1.
What is the InChIKey of (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
The InChIKey is HSIYFKGDPSXXLC-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H25ClFN5O/c1-13-3-4-20-21(7-13)31-25(30-20)23-14(2)29-11-18(15-8-16(26)10-17(27)9-15)24(23)32-6-5-19(28)22(33)12-32/h3-4,7-11,19,22,33H,5-6,12,28H2,1-2H3,(H,30,31)/t19-,22+/m1/s1.
What are the key properties of (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol?
(3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol has a molecular weight of 465.96 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-amino-1-[5-(3-chloro-5-fluorophenyl)-2-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 158573382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).