N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide

C16H19F2N5O3S — CID 97252713

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
SMILESCn1cnnc1[C@@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C16H19F2N5O3S/c1-22-10-19-21-15(22)13-3-2-8-23(13)9-14(24)20-11-4-6-12(7-5-11)27(25,26)16(17)18/h4-7,10,13,16H,2-3,8-9H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyIUKHFCTYHCMIMP-ZDUSSCGKSA-N
MW399.42 g/mol
LogP1.59
Rot. Bonds6

About N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide

N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide (PubChem CID 97252713) has the molecular formula C16H19F2N5O3S and a molecular weight of 399.42 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
PubChem CID97252713
Molecular FormulaC16H19F2N5O3S
Molecular Weight399.42 g/mol
Exact Mass399.12
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
SMILESCn1cnnc1[C@@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C16H19F2N5O3S/c1-22-10-19-21-15(22)13-3-2-8-23(13)9-14(24)20-11-4-6-12(7-5-11)27(25,26)16(17)18/h4-7,10,13,16H,2-3,8-9H2,1H3,(H,20,24)/t13-/m0/s1
InChIKeyIUKHFCTYHCMIMP-ZDUSSCGKSA-N
XLogP1.59
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide (CID 97252713) is N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide is Cn1cnnc1[C@@H]1CCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is IUKHFCTYHCMIMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F2N5O3S/c1-22-10-19-21-15(22)13-3-2-8-23(13)9-14(24)20-11-4-6-12(7-5-11)27(25,26)16(17)18/h4-7,10,13,16H,2-3,8-9H2,1H3,(H,20,24)/t13-/m0/s1.
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide?
N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 399.42 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 97252713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).