N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine

C19H19ClF3N5 — CID 118709847

IUPACN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine
SMILESCN1CCC(c2ccc3nc(Nc4ncc(C(F)(F)F)cc4Cl)[nH]c3c2)CC1
InChIInChI=1S/C19H19ClF3N5/c1-28-6-4-11(5-7-28)12-2-3-15-16(8-12)26-18(25-15)27-17-14(20)9-13(10-24-17)19(21,22)23/h2-3,8-11H,4-7H2,1H3,(H2,24,25,26,27)
InChIKeyAHPPALPUTMVHEX-UHFFFAOYSA-N
MW409.84 g/mol
LogP5.18
Rot. Bonds3

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine (PubChem CID 118709847) has the molecular formula C19H19ClF3N5 and a molecular weight of 409.84 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine
PubChem CID118709847
Molecular FormulaC19H19ClF3N5
Molecular Weight409.84 g/mol
Exact Mass409.13
IUPAC NameN-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine
SMILESCN1CCC(c2ccc3nc(Nc4ncc(C(F)(F)F)cc4Cl)[nH]c3c2)CC1
InChIInChI=1S/C19H19ClF3N5/c1-28-6-4-11(5-7-28)12-2-3-15-16(8-12)26-18(25-15)27-17-14(20)9-13(10-24-17)19(21,22)23/h2-3,8-11H,4-7H2,1H3,(H2,24,25,26,27)
InChIKeyAHPPALPUTMVHEX-UHFFFAOYSA-N
XLogP5.18
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.84
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine (CID 118709847) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine is CN1CCC(c2ccc3nc(Nc4ncc(C(F)(F)F)cc4Cl)[nH]c3c2)CC1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine?
The InChIKey is AHPPALPUTMVHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5/c1-28-6-4-11(5-7-28)12-2-3-15-16(8-12)26-18(25-15)27-17-14(20)9-13(10-24-17)19(21,22)23/h2-3,8-11H,4-7H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine?
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine has a molecular weight of 409.84 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 118709847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).