(3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H15F3N6O — CID 96567944

IUPAC(3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1cc(N[C@H]2CCN(CC(F)(F)F)C2=O)ccc1-n1cnnn1
InChIInChI=1S/C14H15F3N6O/c1-9-6-10(2-3-12(9)23-8-18-20-21-23)19-11-4-5-22(13(11)24)7-14(15,16)17/h2-3,6,8,11,19H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyJYOXUCMTULCYGT-NSHDSACASA-N
MW340.31 g/mol
LogP1.55
Rot. Bonds4

About (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 96567944) has the molecular formula C14H15F3N6O and a molecular weight of 340.31 g/mol. Its IUPAC name is (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID96567944
Molecular FormulaC14H15F3N6O
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name(3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1cc(N[C@H]2CCN(CC(F)(F)F)C2=O)ccc1-n1cnnn1
InChIInChI=1S/C14H15F3N6O/c1-9-6-10(2-3-12(9)23-8-18-20-21-23)19-11-4-5-22(13(11)24)7-14(15,16)17/h2-3,6,8,11,19H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyJYOXUCMTULCYGT-NSHDSACASA-N
XLogP1.55
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71975582
2,2,2-trifluoroethyl N-[3-methyl-4-(tetrazol-1-yl)phenyl]carbamate
CID 65173261
N-ethyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732922
N-(2,2-dimethylcyclohexyl)-3-methyl-4-(tetrazol-1-yl)aniline
CID 79835127
N-[3-methyl-4-(tetrazol-1-yl)phenyl]formamide
CID 64992502
2,2-difluoro-2-(1-hydroxycyclobutyl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 75436162
3-methyl-4-(tetrazol-1-yl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662117
3-methyl-N-(3-methylbutan-2-yl)-4-(tetrazol-1-yl)aniline
CID 43732899
2,2-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 36723262
2-methyl-2-(methylamino)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 62847424
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489
3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 133322183

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 96567944) is (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cc1cc(N[C@H]2CCN(CC(F)(F)F)C2=O)ccc1-n1cnnn1.
What is the InChIKey of (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is JYOXUCMTULCYGT-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F3N6O/c1-9-6-10(2-3-12(9)23-8-18-20-21-23)19-11-4-5-22(13(11)24)7-14(15,16)17/h2-3,6,8,11,19H,4-5,7H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 340.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-methyl-4-(tetrazol-1-yl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 96567944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).