5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine

C24H21ClF4N6 — CID 11634799

IUPAC5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine
SMILESC[C@@H]1CN(c2ncc(N)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H21ClF4N6/c1-13-12-34(22-19(25)10-17(30)11-31-22)6-7-35(13)23-32-20-9-15(24(27,28)29)8-18(21(20)33-23)14-2-4-16(26)5-3-14/h2-5,8-11,13H,6-7,12,30H2,1H3,(H,32,33)/t13-/m1/s1
InChIKeyVKYMEZDEEIGFCN-CYBMUJFWSA-N
MW504.92 g/mol
LogP5.73
Rot. Bonds3

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

5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine (PubChem CID 11634799) has the molecular formula C24H21ClF4N6 and a molecular weight of 504.92 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine
PubChem CID11634799
Molecular FormulaC24H21ClF4N6
Molecular Weight504.92 g/mol
Exact Mass504.15
IUPAC Name5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine
SMILESC[C@@H]1CN(c2ncc(N)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H21ClF4N6/c1-13-12-34(22-19(25)10-17(30)11-31-22)6-7-35(13)23-32-20-9-15(24(27,28)29)8-18(21(20)33-23)14-2-4-16(26)5-3-14/h2-5,8-11,13H,6-7,12,30H2,1H3,(H,32,33)/t13-/m1/s1
InChIKeyVKYMEZDEEIGFCN-CYBMUJFWSA-N
XLogP5.73
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.92
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine?
The IUPAC name of 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine (CID 11634799) is 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine.
What is the SMILES notation for 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine?
The canonical SMILES for 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine is C[C@@H]1CN(c2ncc(N)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine?
The InChIKey is VKYMEZDEEIGFCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClF4N6/c1-13-12-34(22-19(25)10-17(30)11-31-22)6-7-35(13)23-32-20-9-15(24(27,28)29)8-18(21(20)33-23)14-2-4-16(26)5-3-14/h2-5,8-11,13H,6-7,12,30H2,1H3,(H,32,33)/t13-/m1/s1.
What are the key properties of 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine?
5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine has a molecular weight of 504.92 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3R)-4-[4-(4-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]pyridin-3-amine is sourced from PubChem (CID 11634799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).