N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C21H21F3N4O — CID 51585136

IUPACN-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccc([C@H](NC(=O)CCn2nc(C(F)(F)F)cc2C)c2cccnc2)cc1
InChIInChI=1S/C21H21F3N4O/c1-14-5-7-16(8-6-14)20(17-4-3-10-25-13-17)26-19(29)9-11-28-15(2)12-18(27-28)21(22,23)24/h3-8,10,12-13,20H,9,11H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyVQGALMWVUGUCPZ-FQEVSTJZSA-N
MW402.42 g/mol
LogP4.21
Rot. Bonds6

About N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 51585136) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID51585136
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC NameN-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccc([C@H](NC(=O)CCn2nc(C(F)(F)F)cc2C)c2cccnc2)cc1
InChIInChI=1S/C21H21F3N4O/c1-14-5-7-16(8-6-14)20(17-4-3-10-25-13-17)26-19(29)9-11-28-15(2)12-18(27-28)21(22,23)24/h3-8,10,12-13,20H,9,11H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyVQGALMWVUGUCPZ-FQEVSTJZSA-N
XLogP4.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]propanamide
CID 92500199
N-(1-methylpyrazol-3-yl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563695
N-(2-hydroxyethyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566161
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19563740
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 125159123
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-2-(4-methylphenoxy)acetamide
CID 20897097
3-(azepan-1-yl)-N-[(R)-(4-chlorophenyl)-pyridin-3-ylmethyl]propanamide
CID 125167685
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394631
2-fluoro-N-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500204
1-methyl-N-[3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]phenyl]pyrazole-3-carboxamide
CID 19563725
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96573738

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 51585136) is N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1ccc([C@H](NC(=O)CCn2nc(C(F)(F)F)cc2C)c2cccnc2)cc1.
What is the InChIKey of N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is VQGALMWVUGUCPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-14-5-7-16(8-6-14)20(17-4-3-10-25-13-17)26-19(29)9-11-28-15(2)12-18(27-28)21(22,23)24/h3-8,10,12-13,20H,9,11H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 402.42 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 51585136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).