4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

C27H22F9N3O3 — CID 170716637

IUPAC4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)C1CCC(OCc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H22F9N3O3/c28-16-5-1-15(19(29)9-16)12-42-17-6-2-13(3-7-17)25(41)37-11-14-4-8-18(26(31,32)33)22(23(14)30)24-38-20(27(34,35)36)10-21(40)39-24/h1,4-5,8-10,13,17H,2-3,6-7,11-12H2,(H,37,41)(H,38,39,40)
InChIKeySJKOFROCRVWFHS-UHFFFAOYSA-N
MW607.47 g/mol
LogP6.28
Rot. Bonds7

About 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 170716637) has the molecular formula C27H22F9N3O3 and a molecular weight of 607.47 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID170716637
Molecular FormulaC27H22F9N3O3
Molecular Weight607.47 g/mol
Exact Mass607.15
IUPAC Name4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)C1CCC(OCc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H22F9N3O3/c28-16-5-1-15(19(29)9-16)12-42-17-6-2-13(3-7-17)25(41)37-11-14-4-8-18(26(31,32)33)22(23(14)30)24-38-20(27(34,35)36)10-21(40)39-24/h1,4-5,8-10,13,17H,2-3,6-7,11-12H2,(H,37,41)(H,38,39,40)
InChIKeySJKOFROCRVWFHS-UHFFFAOYSA-N
XLogP6.28
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716688
N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide
CID 170716490
N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 175990415
N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide
CID 170716658
3-[(2-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716639
3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716583
4-(3,4-dichlorophenoxy)-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxamide
CID 170716419
1-(4-chloro-3-fluorophenyl)-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990368
3-[(3-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716561
3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 170716654
N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]cyclobutane-1-carboxamide
CID 170716540
1-(3,4-dichlorophenyl)-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 175990422

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 170716637) is 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1F)C1CCC(OCc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is SJKOFROCRVWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F9N3O3/c28-16-5-1-15(19(29)9-16)12-42-17-6-2-13(3-7-17)25(41)37-11-14-4-8-18(26(31,32)33)22(23(14)30)24-38-20(27(34,35)36)10-21(40)39-24/h1,4-5,8-10,13,17H,2-3,6-7,11-12H2,(H,37,41)(H,38,39,40).
What are the key properties of 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 607.47 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 170716637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).