(3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C16H22F3N3O — CID 142826689

IUPAC(3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESC=NC1=C(/C=C(\C)C(F)(F)F)CN(C(=O)C2CCC(N)C2)CC1
InChIInChI=1S/C16H22F3N3O/c1-10(16(17,18)19)7-12-9-22(6-5-14(12)21-2)15(23)11-3-4-13(20)8-11/h7,11,13H,2-6,8-9,20H2,1H3/b10-7+
InChIKeyHHGBKVAMJPWZMM-JXMROGBWSA-N
MW329.37 g/mol
LogP2.81
Rot. Bonds3

About (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

(3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 142826689) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID142826689
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name(3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESC=NC1=C(/C=C(\C)C(F)(F)F)CN(C(=O)C2CCC(N)C2)CC1
InChIInChI=1S/C16H22F3N3O/c1-10(16(17,18)19)7-12-9-22(6-5-14(12)21-2)15(23)11-3-4-13(20)8-11/h7,11,13H,2-6,8-9,20H2,1H3/b10-7+
InChIKeyHHGBKVAMJPWZMM-JXMROGBWSA-N
XLogP2.81
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-aminocyclopentyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 66032470
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 142957132
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843
(3-aminocyclopentyl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1,1,1-trifluoroethane
CID 143080637
[(1S)-3-aminocyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826595
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 143137063
[(1S)-3-aminocyclopentyl]-[5-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]methanone;propane
CID 142943114
(3-aminocyclopentyl)-(azetidin-1-yl)methanone
CID 130546940
[(1S)-3-aminocyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;cyclopentane
CID 142826594
(3-aminocyclopentyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 66009012
4-(3-aminocyclopentanecarbonyl)piperazin-2-one
CID 66030479

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 142826689) is (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is C=NC1=C(/C=C(\C)C(F)(F)F)CN(C(=O)C2CCC(N)C2)CC1.
What is the InChIKey of (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is HHGBKVAMJPWZMM-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-10(16(17,18)19)7-12-9-22(6-5-14(12)21-2)15(23)11-3-4-13(20)8-11/h7,11,13H,2-6,8-9,20H2,1H3/b10-7+.
What are the key properties of (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?
(3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 329.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclopentyl)-[4-(methylideneamino)-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 142826689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).