N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H27F3N4O3 — CID 166921619

IUPACN-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CC(c2cncc(OCC3CCOC3)c2)C=N1
InChIInChI=1S/C28H27F3N4O3/c1-18-5-6-24(34-27(36)20-3-2-4-23(9-20)28(29,30)31)11-26(18)35-15-22(13-33-35)21-10-25(14-32-12-21)38-17-19-7-8-37-16-19/h2-6,9-14,19,22H,7-8,15-17H2,1H3,(H,34,36)
InChIKeyHNKIJIMGGZCQRU-UHFFFAOYSA-N
MW524.54 g/mol
LogP5.67
Rot. Bonds7

About N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 166921619) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID166921619
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CC(c2cncc(OCC3CCOC3)c2)C=N1
InChIInChI=1S/C28H27F3N4O3/c1-18-5-6-24(34-27(36)20-3-2-4-23(9-20)28(29,30)31)11-26(18)35-15-22(13-33-35)21-10-25(14-32-12-21)38-17-19-7-8-37-16-19/h2-6,9-14,19,22H,7-8,15-17H2,1H3,(H,34,36)
InChIKeyHNKIJIMGGZCQRU-UHFFFAOYSA-N
XLogP5.67
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[4-(5-phenyl-3-pyridinyl)-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 166921608
N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688798
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
N-[3-methyl-4-[1-(oxan-4-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 91565883
N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 154688818
N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 135390522
N-[3-(2-amino-7-oxospiro[5H-pyrido[4,3-d]pyrimidine-8,1'-cyclopropane]-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 172606293
N-[3-[7-amino-4-(2-morpholin-4-ylethyl)-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68819889
N-[4-methyl-3-[8-[(3R)-3-methylmorpholin-4-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 90442621
N-[4-methyl-3-[4-[5-(oxan-4-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 154688748
N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86297092
N-cyclopropyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-oxoquinazoline-8-carboxamide
CID 69228839

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 166921619) is N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CC(c2cncc(OCC3CCOC3)c2)C=N1.
What is the InChIKey of N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HNKIJIMGGZCQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-18-5-6-24(34-27(36)20-3-2-4-23(9-20)28(29,30)31)11-26(18)35-15-22(13-33-35)21-10-25(14-32-12-21)38-17-19-7-8-37-16-19/h2-6,9-14,19,22H,7-8,15-17H2,1H3,(H,34,36).
What are the key properties of N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 524.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 166921619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).