N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride

C16H20ClF3N2O3 — CID 120944773

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C16H19F3N2O3.ClH/c1-2-5-24-14-4-3-11(16(17,18)19)6-12(14)15(23)21-8-10-7-20-9-13(10)22;/h2-4,6,10,13,20,22H,1,5,7-9H2,(H,21,23);1H
InChIKeyCNKKFVBVWHHHFY-UHFFFAOYSA-N
MW380.79 g/mol
LogP2.00
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 120944773) has the molecular formula C16H20ClF3N2O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
PubChem CID120944773
Molecular FormulaC16H20ClF3N2O3
Molecular Weight380.79 g/mol
Exact Mass380.11
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C16H19F3N2O3.ClH/c1-2-5-24-14-4-3-11(16(17,18)19)6-12(14)15(23)21-8-10-7-20-9-13(10)22;/h2-4,6,10,13,20,22H,1,5,7-9H2,(H,21,23);1H
InChIKeyCNKKFVBVWHHHFY-UHFFFAOYSA-N
XLogP2.00
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120944774
N-piperidin-3-yl-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride
CID 119426047
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120946998
2-methyl-3-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119236787
N-(2-methylpiperidin-3-yl)-2-prop-2-enoxy-5-(trifluoromethyl)benzamide
CID 120577557
(2S)-2-[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 119237973
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 120943463
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 120946931
5-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-[3-(trifluoromethyl)phenyl]benzamide
CID 120943802
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409
2-[4-[[[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120699011
(3-piperazin-1-ylpyrrolidin-1-yl)-[2-prop-2-enoxy-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120996706

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride (CID 120944773) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride is C=CCOc1ccc(C(F)(F)F)cc1C(=O)NCC1CNCC1O.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is CNKKFVBVWHHHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3.ClH/c1-2-5-24-14-4-3-11(16(17,18)19)6-12(14)15(23)21-8-10-7-20-9-13(10)22;/h2-4,6,10,13,20,22H,1,5,7-9H2,(H,21,23);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 380.79 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-prop-2-enoxy-5-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 120944773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).