N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

C23H21F4N3O4S — CID 134203420

IUPACN-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N3O4S/c1-34-22-14(13-30(29-22)17-6-2-15(3-7-17)23(25,26)27)12-21(31)28-19-10-11-20(19)35(32,33)18-8-4-16(24)5-9-18/h2-9,13,19-20H,10-12H2,1H3,(H,28,31)/t19-,20+/m1/s1
InChIKeyWHMQPBBEQUUJIS-UXHICEINSA-N
MW511.50 g/mol
LogP3.70
Rot. Bonds7

About N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (PubChem CID 134203420) has the molecular formula C23H21F4N3O4S and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
PubChem CID134203420
Molecular FormulaC23H21F4N3O4S
Molecular Weight511.50 g/mol
Exact Mass511.12
IUPAC NameN-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N3O4S/c1-34-22-14(13-30(29-22)17-6-2-15(3-7-17)23(25,26)27)12-21(31)28-19-10-11-20(19)35(32,33)18-8-4-16(24)5-9-18/h2-9,13,19-20H,10-12H2,1H3,(H,28,31)/t19-,20+/m1/s1
InChIKeyWHMQPBBEQUUJIS-UXHICEINSA-N
XLogP3.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (CID 134203420) is N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The InChIKey is WHMQPBBEQUUJIS-UXHICEINSA-N. The full InChI is InChI=1S/C23H21F4N3O4S/c1-34-22-14(13-30(29-22)17-6-2-15(3-7-17)23(25,26)27)12-21(31)28-19-10-11-20(19)35(32,33)18-8-4-16(24)5-9-18/h2-9,13,19-20H,10-12H2,1H3,(H,28,31)/t19-,20+/m1/s1.
What are the key properties of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide has a molecular weight of 511.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 134203420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).