4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide

C25H32ClF5N4O4S — CID 146287599

IUPAC4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@@H]2CC[C@H](S(C)(=O)=O)CN2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H32ClF5N4O4S/c1-5-35-21(17-9-6-14(10-18(17)39-23(27)28)11-24(2,3)25(29,30)31)19(26)20(34-35)22(36)33-12-15-7-8-16(13-32-15)40(4,37)38/h6,9-10,15-16,23,32H,5,7-8,11-13H2,1-4H3,(H,33,36)/t15-,16-/m0/s1
InChIKeyJODAVBVYAGUNBU-HOTGVXAUSA-N
MW615.07 g/mol
LogP4.85
Rot. Bonds10

About 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide

4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide (PubChem CID 146287599) has the molecular formula C25H32ClF5N4O4S and a molecular weight of 615.07 g/mol. Its IUPAC name is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide
PubChem CID146287599
Molecular FormulaC25H32ClF5N4O4S
Molecular Weight615.07 g/mol
Exact Mass614.18
IUPAC Name4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NC[C@@H]2CC[C@H](S(C)(=O)=O)CN2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H32ClF5N4O4S/c1-5-35-21(17-9-6-14(10-18(17)39-23(27)28)11-24(2,3)25(29,30)31)19(26)20(34-35)22(36)33-12-15-7-8-16(13-32-15)40(4,37)38/h6,9-10,15-16,23,32H,5,7-8,11-13H2,1-4H3,(H,33,36)/t15-,16-/m0/s1
InChIKeyJODAVBVYAGUNBU-HOTGVXAUSA-N
XLogP4.85
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.07
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide (CID 146287599) is 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NC[C@@H]2CC[C@H](S(C)(=O)=O)CN2)c(Cl)c1-c1ccc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is JODAVBVYAGUNBU-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H32ClF5N4O4S/c1-5-35-21(17-9-6-14(10-18(17)39-23(27)28)11-24(2,3)25(29,30)31)19(26)20(34-35)22(36)33-12-15-7-8-16(13-32-15)40(4,37)38/h6,9-10,15-16,23,32H,5,7-8,11-13H2,1-4H3,(H,33,36)/t15-,16-/m0/s1.
What are the key properties of 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide?
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 615.07 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-1-ethyl-N-[[(2S,5S)-5-methylsulfonylpiperidin-2-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).