N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H27F3N4O3 — CID 154688798

IUPACN-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnccc2OCC2CCOCC2)cn1
InChIInChI=1S/C29H27F3N4O3/c1-19-5-6-24(35-28(37)21-3-2-4-23(13-21)29(30,31)32)14-26(19)36-17-22(15-34-36)25-16-33-10-7-27(25)39-18-20-8-11-38-12-9-20/h2-7,10,13-17,20H,8-9,11-12,18H2,1H3,(H,35,37)
InChIKeyLYMUMVZABAJEPC-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.32
Rot. Bonds7

About N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 154688798) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID154688798
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC NameN-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnccc2OCC2CCOCC2)cn1
InChIInChI=1S/C29H27F3N4O3/c1-19-5-6-24(35-28(37)21-3-2-4-23(13-21)29(30,31)32)14-26(19)36-17-22(15-34-36)25-16-33-10-7-27(25)39-18-20-8-11-38-12-9-20/h2-7,10,13-17,20H,8-9,11-12,18H2,1H3,(H,35,37)
InChIKeyLYMUMVZABAJEPC-UHFFFAOYSA-N
XLogP6.32
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 154688818
N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 154688821
N-[4-methyl-3-[4-[4-(1-methylsulfonylazetidin-3-yl)oxy-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688681
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[4-(oxolan-3-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688829
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
N-[4-methyl-3-[4-[5-(oxolan-3-ylmethoxy)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 166921619
N-[4-methyl-3-[4-[5-(oxan-4-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 154688748
3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid
CID 164956140
N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide
CID 154688692
N-[4-methyl-3-[4-[4-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-phenylacetamide
CID 166921704
4-methoxy-3-[1-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]pyrazol-4-yl]pyridine
CID 166921650
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 154688798) is N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-n1cc(-c2cnccc2OCC2CCOCC2)cn1.
What is the InChIKey of N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LYMUMVZABAJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-19-5-6-24(35-28(37)21-3-2-4-23(13-21)29(30,31)32)14-26(19)36-17-22(15-34-36)25-16-33-10-7-27(25)39-18-20-8-11-38-12-9-20/h2-7,10,13-17,20H,8-9,11-12,18H2,1H3,(H,35,37).
What are the key properties of N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 536.55 g/mol, XLogP of 6.32, 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-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154688798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).