(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide

C21H22F5N3O2 — CID 163275733

IUPAC(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](N)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C21H22F5N3O2/c1-12-17(16(21(24,25)26)8-10-29(12)31)13-4-6-15(7-5-13)28-19(30)18(27)14-3-2-9-20(22,23)11-14/h4-8,10,14,18H,2-3,9,11,27H2,1H3,(H,28,30)/t14-,18-/m0/s1
InChIKeyVLPHNFTXAAIPRL-KSSFIOAISA-N
MW443.42 g/mol
LogP4.41
Rot. Bonds4

About (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide

(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide (PubChem CID 163275733) has the molecular formula C21H22F5N3O2 and a molecular weight of 443.42 g/mol. Its IUPAC name is (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide
PubChem CID163275733
Molecular FormulaC21H22F5N3O2
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](N)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C21H22F5N3O2/c1-12-17(16(21(24,25)26)8-10-29(12)31)13-4-6-15(7-5-13)28-19(30)18(27)14-3-2-9-20(22,23)11-14/h4-8,10,14,18H,2-3,9,11,27H2,1H3,(H,28,30)/t14-,18-/m0/s1
InChIKeyVLPHNFTXAAIPRL-KSSFIOAISA-N
XLogP4.41
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 175963876
N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide
CID 164514257
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 175717815
(2S)-2-amino-N-[4-(4-chloro-2-methyl-3-pyridinyl)phenyl]-2-[(1S)-3,3-difluorocyclohexyl]acetamide
CID 175462705
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
CID 175717836
2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride
CID 170425442
N-[(1R)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514380
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
(2S)-2-amino-2-cyclohexyl-N-[4-(3,5-dimethyl-4-pyridinyl)phenyl]acetamide
CID 163275805
(2S)-2-amino-2-cyclopentyl-N-[4-(2,4-dimethyl-3-pyridinyl)phenyl]acetamide
CID 175462730
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide?
The IUPAC name of (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide (CID 163275733) is (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide.
What is the SMILES notation for (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide?
The canonical SMILES for (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide is Cc1c(-c2ccc(NC(=O)[C@@H](N)[C@H]3CCCC(F)(F)C3)cc2)c(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide?
The InChIKey is VLPHNFTXAAIPRL-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22F5N3O2/c1-12-17(16(21(24,25)26)8-10-29(12)31)13-4-6-15(7-5-13)28-19(30)18(27)14-3-2-9-20(22,23)11-14/h4-8,10,14,18H,2-3,9,11,27H2,1H3,(H,28,30)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide?
(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide has a molecular weight of 443.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide is sourced from PubChem (CID 163275733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).