2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

C21H23ClF3N5O — CID 10072636

IUPAC2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESC[C@@H]1CN(c2ncc(C(C)(C)O)cc2Cl)CCN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H23ClF3N5O/c1-12-11-29(18-15(22)8-14(10-26-18)20(2,3)31)6-7-30(12)19-27-16-5-4-13(21(23,24)25)9-17(16)28-19/h4-5,8-10,12,31H,6-7,11H2,1-3H3,(H,27,28)/t12-/m1/s1
InChIKeyGHJSHZMKZDHCPM-GFCCVEGCSA-N
MW453.90 g/mol
LogP4.57
Rot. Bonds3

About 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (PubChem CID 10072636) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
PubChem CID10072636
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESC[C@@H]1CN(c2ncc(C(C)(C)O)cc2Cl)CCN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H23ClF3N5O/c1-12-11-29(18-15(22)8-14(10-26-18)20(2,3)31)6-7-30(12)19-27-16-5-4-13(21(23,24)25)9-17(16)28-19/h4-5,8-10,12,31H,6-7,11H2,1-3H3,(H,27,28)/t12-/m1/s1
InChIKeyGHJSHZMKZDHCPM-GFCCVEGCSA-N
XLogP4.57
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (CID 10072636) is 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is C[C@@H]1CN(c2ncc(C(C)(C)O)cc2Cl)CCN1c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is GHJSHZMKZDHCPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c1-12-11-29(18-15(22)8-14(10-26-18)20(2,3)31)6-7-30(12)19-27-16-5-4-13(21(23,24)25)9-17(16)28-19/h4-5,8-10,12,31H,6-7,11H2,1-3H3,(H,27,28)/t12-/m1/s1.
What are the key properties of 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 453.90 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 10072636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).