2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide

C26H26ClF3N4O — CID 70221786

IUPAC2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC1=C(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)c2cccc(-c3cn[nH]c3)c2)N(C)CC(C)C1
InChIInChI=1S/C26H26ClF3N4O/c1-15-10-16(2)24(34(3)14-15)23(18-7-4-6-17(11-18)19-12-31-32-13-19)33-25(35)20-8-5-9-21(22(20)27)26(28,29)30/h4-9,11-13,15,23H,10,14H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyWZKAJPLQKDQKBL-UHFFFAOYSA-N
MW502.97 g/mol
LogP6.47
Rot. Bonds5

About 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 70221786) has the molecular formula C26H26ClF3N4O and a molecular weight of 502.97 g/mol. Its IUPAC name is 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID70221786
Molecular FormulaC26H26ClF3N4O
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC1=C(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)c2cccc(-c3cn[nH]c3)c2)N(C)CC(C)C1
InChIInChI=1S/C26H26ClF3N4O/c1-15-10-16(2)24(34(3)14-15)23(18-7-4-6-17(11-18)19-12-31-32-13-19)33-25(35)20-8-5-9-21(22(20)27)26(28,29)30/h4-9,11-13,15,23H,10,14H2,1-3H3,(H,31,32)(H,33,35)
InChIKeyWZKAJPLQKDQKBL-UHFFFAOYSA-N
XLogP6.47
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-2-amino-1-phenylethyl]-3-methyl-4-(1H-pyrazol-4-yl)benzamide
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N-(4-chlorophenyl)-5,5-difluoro-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3-carboxamide
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[2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methanone
CID 90409399
US10112937, Example 437
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N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-4-fluoro-1-[2-fluoro-5-(1-methylpyrazol-4-yl)benzoyl]piperidine-4-carboxamide
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~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide (CID 70221786) is 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide is CC1=C(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)c2cccc(-c3cn[nH]c3)c2)N(C)CC(C)C1.
What is the InChIKey of 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WZKAJPLQKDQKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O/c1-15-10-16(2)24(34(3)14-15)23(18-7-4-6-17(11-18)19-12-31-32-13-19)33-25(35)20-8-5-9-21(22(20)27)26(28,29)30/h4-9,11-13,15,23H,10,14H2,1-3H3,(H,31,32)(H,33,35).
What are the key properties of 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 502.97 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(1H-pyrazol-4-yl)phenyl]-(1,3,5-trimethyl-3,4-dihydro-2H-pyridin-6-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70221786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).