2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide

C27H25ClF3NO — CID 138652583

IUPAC2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2C(c3ccc(C(C)(C)F)cc3)C2(C)Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C27H25ClF3NO/c1-15-8-13-18(14-19(15)22-20(29)6-5-7-21(22)30)32-25(33)24-23(27(24,4)28)16-9-11-17(12-10-16)26(2,3)31/h5-14,23-24H,1-4H3,(H,32,33)
InChIKeyLPWPTTDUFFULCY-UHFFFAOYSA-N
MW471.95 g/mol
LogP7.49
Rot. Bonds5

About 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide

2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 138652583) has the molecular formula C27H25ClF3NO and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
PubChem CID138652583
Molecular FormulaC27H25ClF3NO
Molecular Weight471.95 g/mol
Exact Mass471.16
IUPAC Name2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2C(c3ccc(C(C)(C)F)cc3)C2(C)Cl)cc1-c1c(F)cccc1F
InChIInChI=1S/C27H25ClF3NO/c1-15-8-13-18(14-19(15)22-20(29)6-5-7-21(22)30)32-25(33)24-23(27(24,4)28)16-9-11-17(12-10-16)26(2,3)31/h5-14,23-24H,1-4H3,(H,32,33)
InChIKeyLPWPTTDUFFULCY-UHFFFAOYSA-N
XLogP7.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropyl]ethanone
CID 138652005
2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 167282103
3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline
CID 138653566
2,2-dichloro-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(2-fluoro-4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 138653422
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122618613
2-chloro-5-[[(1S,3S)-2,2-dichloro-3-[3-chloro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122618610
2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-propylbenzamide
CID 122632735
2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide
CID 138653754
2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 122632736
5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 162614076
5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-2-methylbenzamide
CID 122618951
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,6-difluorophenyl)benzamide
CID 122619381

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide (CID 138652583) is 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2C(c3ccc(C(C)(C)F)cc3)C2(C)Cl)cc1-c1c(F)cccc1F.
What is the InChIKey of 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is LPWPTTDUFFULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3NO/c1-15-8-13-18(14-19(15)22-20(29)6-5-7-21(22)30)32-25(33)24-23(27(24,4)28)16-9-11-17(12-10-16)26(2,3)31/h5-14,23-24H,1-4H3,(H,32,33).
What are the key properties of 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide?
2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 138652583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).