N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide

C26H23ClF4N6O2 — CID 11548615

IUPACN-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide
SMILESC[C@@H]1CN(c2ncc(NC(=O)CO)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H23ClF4N6O2/c1-14-12-36(24-20(27)10-18(11-32-24)33-22(39)13-38)6-7-37(14)25-34-21-9-16(26(29,30)31)8-19(23(21)35-25)15-2-4-17(28)5-3-15/h2-5,8-11,14,38H,6-7,12-13H2,1H3,(H,33,39)(H,34,35)/t14-/m1/s1
InChIKeyFEHIRMWSAFWMRU-CQSZACIVSA-N
MW562.96 g/mol
LogP5.08
Rot. Bonds5

About N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide

N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide (PubChem CID 11548615) has the molecular formula C26H23ClF4N6O2 and a molecular weight of 562.96 g/mol. Its IUPAC name is N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide
PubChem CID11548615
Molecular FormulaC26H23ClF4N6O2
Molecular Weight562.96 g/mol
Exact Mass562.15
IUPAC NameN-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide
SMILESC[C@@H]1CN(c2ncc(NC(=O)CO)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H23ClF4N6O2/c1-14-12-36(24-20(27)10-18(11-32-24)33-22(39)13-38)6-7-37(14)25-34-21-9-16(26(29,30)31)8-19(23(21)35-25)15-2-4-17(28)5-3-15/h2-5,8-11,14,38H,6-7,12-13H2,1H3,(H,33,39)(H,34,35)/t14-/m1/s1
InChIKeyFEHIRMWSAFWMRU-CQSZACIVSA-N
XLogP5.08
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide?
The IUPAC name of N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide (CID 11548615) is N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide?
The canonical SMILES for N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide is C[C@@H]1CN(c2ncc(NC(=O)CO)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide?
The InChIKey is FEHIRMWSAFWMRU-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23ClF4N6O2/c1-14-12-36(24-20(27)10-18(11-32-24)33-22(39)13-38)6-7-37(14)25-34-21-9-16(26(29,30)31)8-19(23(21)35-25)15-2-4-17(28)5-3-15/h2-5,8-11,14,38H,6-7,12-13H2,1H3,(H,33,39)(H,34,35)/t14-/m1/s1.
What are the key properties of N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide?
N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide has a molecular weight of 562.96 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-hydroxyacetamide is sourced from PubChem (CID 11548615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).