N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide

C27H22F6N4O2 — CID 123388182

IUPACN-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnn(COCc2ccccc2)c1-c1ccncc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c1-17-12-36-37(16-39-15-18-5-3-2-4-6-18)24(17)23-7-8-34-13-20(23)14-35-25(38)19-9-21(26(28,29)30)11-22(10-19)27(31,32)33/h2-13H,14-16H2,1H3,(H,35,38)
InChIKeyGTLFWZRHYPPFKA-UHFFFAOYSA-N
MW548.49 g/mol
LogP6.40
Rot. Bonds8

About N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 123388182) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID123388182
Molecular FormulaC27H22F6N4O2
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC NameN-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnn(COCc2ccccc2)c1-c1ccncc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c1-17-12-36-37(16-39-15-18-5-3-2-4-6-18)24(17)23-7-8-34-13-20(23)14-35-25(38)19-9-21(26(28,29)30)11-22(10-19)27(31,32)33/h2-13H,14-16H2,1H3,(H,35,38)
InChIKeyGTLFWZRHYPPFKA-UHFFFAOYSA-N
XLogP6.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6,6''-Dimethyl-2''-(2-pyridin-2-yl-ethylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 11827109
US10364238, Example 31
CID 121365063
Methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 168280421
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
3-(5-biphenyl-4-yl-1,3,4-oxadiazol-2-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 16189789
US10364238, Example 36
CID 121365101
US8785489, 4-{[({4-[1-(4-fluoro-3-methylbenzyl)-1H-pyrazol-4-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 86766618
Racemic 1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(pyridin-3-yl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355578
Racemic 1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethoxy)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355617
1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-methoxy-1-(pyridin-3-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355759
US9828369, Example 8
CID 118928823
4-[[Oxo-(1-phenyl-3-pyridin-4-yl-4-pyrazolyl)methyl]amino]benzoic acid methyl ester
CID 2140163

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 123388182) is N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cnn(COCc2ccccc2)c1-c1ccncc1CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GTLFWZRHYPPFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c1-17-12-36-37(16-39-15-18-5-3-2-4-6-18)24(17)23-7-8-34-13-20(23)14-35-25(38)19-9-21(26(28,29)30)11-22(10-19)27(31,32)33/h2-13H,14-16H2,1H3,(H,35,38).
What are the key properties of N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 548.49 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 123388182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).