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

C27H22F6N4O2 — CID 86670799

IUPACN-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnn(COCc2ccccc2)c1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c1-17-13-35-37(16-39-15-18-6-4-3-5-7-18)24(17)22-8-9-34-14-23(22)36(2)25(38)19-10-20(26(28,29)30)12-21(11-19)27(31,32)33/h3-14H,15-16H2,1-2H3
InChIKeyUTXOCLLVJCSJEA-UHFFFAOYSA-N
MW548.49 g/mol
LogP6.74
Rot. Bonds7

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

N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86670799) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID86670799
Molecular FormulaC27H22F6N4O2
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC NameN-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCc1cnn(COCc2ccccc2)c1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c1-17-13-35-37(16-39-15-18-6-4-3-5-7-18)24(17)22-8-9-34-14-23(22)36(2)25(38)19-10-20(26(28,29)30)12-21(11-19)27(31,32)33/h3-14H,15-16H2,1-2H3
InChIKeyUTXOCLLVJCSJEA-UHFFFAOYSA-N
XLogP6.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670806
[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 118002468
N-[4-(3-chloro-2-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670733
2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 86670781
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 70663576
4-methoxy-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 70663270
N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-[4-(2-chlorophenyl)-3-pyridinyl]amino]acetate
CID 86670721
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(2-hydroxyethylsulfonyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 70663412
3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 70663509
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylmethoxyethanone
CID 146008767
N-[(4-phenyl-3-pyridinyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 141359253

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide (CID 86670799) is N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide is Cc1cnn(COCc2ccccc2)c1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UTXOCLLVJCSJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c1-17-13-35-37(16-39-15-18-6-4-3-5-7-18)24(17)22-8-9-34-14-23(22)36(2)25(38)19-10-20(26(28,29)30)12-21(11-19)27(31,32)33/h3-14H,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide?
N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 548.49 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-methyl-1-(phenylmethoxymethyl)pyrazol-5-yl]-3-pyridinyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86670799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).