(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide

C17H22F3N3O4S — CID 39314643

IUPAC(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O4S/c1-10(2)14(23-16(25)22-13-7-8-28(26,27)9-13)15(24)21-12-5-3-11(4-6-12)17(18,19)20/h3-6,10,13-14H,7-9H2,1-2H3,(H,21,24)(H2,22,23,25)/t13-,14-/m0/s1
InChIKeyLILMKBYXEXFSKA-KBPBESRZSA-N
MW421.44 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide

(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 39314643) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID39314643
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O4S/c1-10(2)14(23-16(25)22-13-7-8-28(26,27)9-13)15(24)21-12-5-3-11(4-6-12)17(18,19)20/h3-6,10,13-14H,7-9H2,1-2H3,(H,21,24)(H2,22,23,25)/t13-,14-/m0/s1
InChIKeyLILMKBYXEXFSKA-KBPBESRZSA-N
XLogP2.15
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
CID 75117772
N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 51719234
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide (CID 39314643) is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide is CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is LILMKBYXEXFSKA-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22F3N3O4S/c1-10(2)14(23-16(25)22-13-7-8-28(26,27)9-13)15(24)21-12-5-3-11(4-6-12)17(18,19)20/h3-6,10,13-14H,7-9H2,1-2H3,(H,21,24)(H2,22,23,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide?
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 421.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 39314643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).