methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate

C24H22F5N3O4 — CID 156845991

IUPACmethyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)F)nn(C)c2Oc2ccc(F)c(C(C)(F)F)c2)cc1
InChIInChI=1S/C24H22F5N3O4/c1-12(13-5-7-14(8-6-13)23(34)35-4)30-21(33)18-19(20(26)27)31-32(3)22(18)36-15-9-10-17(25)16(11-15)24(2,28)29/h5-12,20H,1-4H3,(H,30,33)/t12-/m0/s1
InChIKeyNAORIYVPCLRCDY-LBPRGKRZSA-N
MW511.45 g/mol
LogP5.68
Rot. Bonds8

About methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate

methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate (PubChem CID 156845991) has the molecular formula C24H22F5N3O4 and a molecular weight of 511.45 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
PubChem CID156845991
Molecular FormulaC24H22F5N3O4
Molecular Weight511.45 g/mol
Exact Mass511.15
IUPAC Namemethyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)F)nn(C)c2Oc2ccc(F)c(C(C)(F)F)c2)cc1
InChIInChI=1S/C24H22F5N3O4/c1-12(13-5-7-14(8-6-13)23(34)35-4)30-21(33)18-19(20(26)27)31-32(3)22(18)36-15-9-10-17(25)16(11-15)24(2,28)29/h5-12,20H,1-4H3,(H,30,33)/t12-/m0/s1
InChIKeyNAORIYVPCLRCDY-LBPRGKRZSA-N
XLogP5.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545
4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175199926
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 167297303
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate (CID 156845991) is methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)NC(=O)c2c(C(F)F)nn(C)c2Oc2ccc(F)c(C(C)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is NAORIYVPCLRCDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22F5N3O4/c1-12(13-5-7-14(8-6-13)23(34)35-4)30-21(33)18-19(20(26)27)31-32(3)22(18)36-15-9-10-17(25)16(11-15)24(2,28)29/h5-12,20H,1-4H3,(H,30,33)/t12-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 511.45 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 156845991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).