1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol

C26H22ClF6N5O2 — CID 15984102

IUPAC1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol
SMILESC[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36)/t12-,21?/m1/s1
InChIKeyVZBVEWNPFLFUCS-FXADVQPWSA-N
MW585.94 g/mol
LogP5.46
Rot. Bonds5

About 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol

1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol (PubChem CID 15984102) has the molecular formula C26H22ClF6N5O2 and a molecular weight of 585.94 g/mol. Its IUPAC name is 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol
PubChem CID15984102
Molecular FormulaC26H22ClF6N5O2
Molecular Weight585.94 g/mol
Exact Mass585.14
IUPAC Name1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol
SMILESC[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36)/t12-,21?/m1/s1
InChIKeyVZBVEWNPFLFUCS-FXADVQPWSA-N
XLogP5.46
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.94
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol (CID 15984102) is 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol is C[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol?
The InChIKey is VZBVEWNPFLFUCS-FXADVQPWSA-N. The full InChI is InChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36)/t12-,21?/m1/s1.
What are the key properties of 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol?
1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol has a molecular weight of 585.94 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 15984102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).