N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide

C16H17ClF2N2O — CID 142959891

IUPACN-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide
SMILESO=C(C1C=CCNC1)N(Cc1c(F)ccc(F)c1Cl)C1CC1
InChIInChI=1S/C16H17ClF2N2O/c17-15-12(13(18)5-6-14(15)19)9-21(11-3-4-11)16(22)10-2-1-7-20-8-10/h1-2,5-6,10-11,20H,3-4,7-9H2
InChIKeyZVBZTJJNRQIXOR-UHFFFAOYSA-N
MW326.77 g/mol
LogP2.88
Rot. Bonds4

About N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide

N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide (PubChem CID 142959891) has the molecular formula C16H17ClF2N2O and a molecular weight of 326.77 g/mol. Its IUPAC name is N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide
PubChem CID142959891
Molecular FormulaC16H17ClF2N2O
Molecular Weight326.77 g/mol
Exact Mass326.10
IUPAC NameN-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide
SMILESO=C(C1C=CCNC1)N(Cc1c(F)ccc(F)c1Cl)C1CC1
InChIInChI=1S/C16H17ClF2N2O/c17-15-12(13(18)5-6-14(15)19)9-21(11-3-4-11)16(22)10-2-1-7-20-8-10/h1-2,5-6,10-11,20H,3-4,7-9H2
InChIKeyZVBZTJJNRQIXOR-UHFFFAOYSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 63715633
4-amino-N-[(4-chlorophenyl)methyl]-N-cyclopropylcyclopent-2-ene-1-carboxamide
CID 79211120
N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-4-[4-(2-methoxyethoxymethyl)phenyl]-5,5-dimethyl-2,6-dihydro-1H-pyridine-3-carboxamide
CID 24812260
cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
CID 171912650
(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid
CID 154872069
(2R)-N-cyclopropyl-N-[(2,6-difluorophenyl)methyl]oxolane-2-carboxamide
CID 99859409
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 122570529
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119682901
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154894460
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119740768
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-1,2,3,4-tetrahydropyridine-3-carboxamide
CID 142846302
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119267724

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide (CID 142959891) is N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide is O=C(C1C=CCNC1)N(Cc1c(F)ccc(F)c1Cl)C1CC1.
What is the InChIKey of N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide?
The InChIKey is ZVBZTJJNRQIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2O/c17-15-12(13(18)5-6-14(15)19)9-21(11-3-4-11)16(22)10-2-1-7-20-8-10/h1-2,5-6,10-11,20H,3-4,7-9H2.
What are the key properties of N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide?
N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide has a molecular weight of 326.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,6-difluorophenyl)methyl]-N-cyclopropyl-1,2,3,6-tetrahydropyridine-3-carboxamide is sourced from PubChem (CID 142959891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).