(1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H20F2N2O — CID 98284425

IUPAC(1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cc(F)c(N2CCCC2)c(F)c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20F2N2O/c19-15-9-13(10-16(20)17(15)22-5-1-2-6-22)21-18(23)14-8-11-3-4-12(14)7-11/h3-4,9-12,14H,1-2,5-8H2,(H,21,23)/t11-,12-,14+/m0/s1
InChIKeyWSELXBZFBBNEEL-SGMGOOAPSA-N
MW318.37 g/mol
LogP3.72
Rot. Bonds3

About (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98284425) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98284425
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1cc(F)c(N2CCCC2)c(F)c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H20F2N2O/c19-15-9-13(10-16(20)17(15)22-5-1-2-6-22)21-18(23)14-8-11-3-4-12(14)7-11/h3-4,9-12,14H,1-2,5-8H2,(H,21,23)/t11-,12-,14+/m0/s1
InChIKeyWSELXBZFBBNEEL-SGMGOOAPSA-N
XLogP3.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 5092512
(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 55892029
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
(1R,2R,4S)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98391439
5-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxybenzoic acid
CID 24704021
N-(5-amino-2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 43600111
N-(1-methylpyrazol-4-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 146085431
(1R,2S,4S)-N-(2-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124568561
N-(2-bromo-5-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 113255457
N-(1,2,3,4-tetrahydroquinolin-7-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 63929364
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98284425) is (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1cc(F)c(N2CCCC2)c(F)c1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WSELXBZFBBNEEL-SGMGOOAPSA-N. The full InChI is InChI=1S/C18H20F2N2O/c19-15-9-13(10-16(20)17(15)22-5-1-2-6-22)21-18(23)14-8-11-3-4-12(14)7-11/h3-4,9-12,14H,1-2,5-8H2,(H,21,23)/t11-,12-,14+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98284425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).