N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide

C26H21ClF6N6O2 — CID 76578992

IUPACN-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide
SMILESCC1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H21ClF6N6O2/c1-12-10-38(23-16(27)4-13(11-40)9-34-23)2-3-39(12)25-36-20-8-15(26(31,32)33)7-19(22(20)37-25)35-24(41)14-5-17(28)21(30)18(29)6-14/h4-9,12,40H,2-3,10-11H2,1H3,(H,35,41)(H,36,37)
InChIKeyMPIVLBBGMPLZCQ-UHFFFAOYSA-N
MW598.94 g/mol
LogP5.51
Rot. Bonds5

About N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide

N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide (PubChem CID 76578992) has the molecular formula C26H21ClF6N6O2 and a molecular weight of 598.94 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide
PubChem CID76578992
Molecular FormulaC26H21ClF6N6O2
Molecular Weight598.94 g/mol
Exact Mass598.13
IUPAC NameN-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide
SMILESCC1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H21ClF6N6O2/c1-12-10-38(23-16(27)4-13(11-40)9-34-23)2-3-39(12)25-36-20-8-15(26(31,32)33)7-19(22(20)37-25)35-24(41)14-5-17(28)21(30)18(29)6-14/h4-9,12,40H,2-3,10-11H2,1H3,(H,35,41)(H,36,37)
InChIKeyMPIVLBBGMPLZCQ-UHFFFAOYSA-N
XLogP5.51
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.94
LogP ≤ 55.51
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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Related Compounds

4-bromo-2-[4-(3,5-dichloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 76579026
[6-[4-[4,5-bis[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol
CID 72987364
[5-chloro-6-[3-methyl-4-[5-phenyl-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 69216278
[5-chloro-6-[(3R)-3-methyl-4-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 11606178
2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole
CID 67402370
[5-chloro-6-(3,4-dimethylpyrrolidin-1-yl)-3-pyridinyl]methanol
CID 79183709
[5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
CID 11599006
[5-chloro-6-[(3R)-3-methyl-4-[2-(2-methylpyrrolidin-1-yl)-6-phenylpyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanol
CID 59168319
[5-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-3-pyridinyl]methanol
CID 63633970
5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55216040
3-ethyl-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 138551535
[6-(4-tert-butylpiperidin-1-yl)-5-chloro-3-pyridinyl]methanol
CID 62091450

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide?
The IUPAC name of N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide (CID 76578992) is N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide?
The canonical SMILES for N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide is CC1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide?
The InChIKey is MPIVLBBGMPLZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF6N6O2/c1-12-10-38(23-16(27)4-13(11-40)9-34-23)2-3-39(12)25-36-20-8-15(26(31,32)33)7-19(22(20)37-25)35-24(41)14-5-17(28)21(30)18(29)6-14/h4-9,12,40H,2-3,10-11H2,1H3,(H,35,41)(H,36,37).
What are the key properties of N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide?
N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide has a molecular weight of 598.94 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2-methylpiperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-4-yl]-3,4,5-trifluorobenzamide is sourced from PubChem (CID 76578992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).