(2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C17H18Cl2F2N2O — CID 126618621

IUPAC(2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1C=CC=C(c2ccccc2)C1(F)Cl)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H17ClF2N2O.ClH/c18-17(20)13(11-5-2-1-3-6-11)7-4-8-15(17)22-16(23)14-9-12(19)10-21-14;/h1-8,12,14-15,21H,9-10H2,(H,22,23);1H/t12-,14+,15?,17?;/m1./s1
InChIKeyMJWQNWYRZCDMSM-VJCVCCJCSA-N
MW375.25 g/mol
LogP3.15
Rot. Bonds3

About (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 126618621) has the molecular formula C17H18Cl2F2N2O and a molecular weight of 375.25 g/mol. Its IUPAC name is (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID126618621
Molecular FormulaC17H18Cl2F2N2O
Molecular Weight375.25 g/mol
Exact Mass374.08
IUPAC Name(2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1C=CC=C(c2ccccc2)C1(F)Cl)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H17ClF2N2O.ClH/c18-17(20)13(11-5-2-1-3-6-11)7-4-8-15(17)22-16(23)14-9-12(19)10-21-14;/h1-8,12,14-15,21H,9-10H2,(H,22,23);1H/t12-,14+,15?,17?;/m1./s1
InChIKeyMJWQNWYRZCDMSM-VJCVCCJCSA-N
XLogP3.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 126622634
(2S,4R)-N-(6-acetyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 126623430
(2S,4R)-N-(2-ethylcyclopropyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 130992352
(2R,4S)-4-fluoro-N-(1H-pyrazol-5-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 130774690
(2S,4R)-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139864
N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 175776752
(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 154800968
(2S,4R)-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide;hydrochloride
CID 126623026
(2S,4R)-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 59436422
(2S,4R)-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
CID 118218020
N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 175570263
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[5-(3-carbamoylphenyl)-6-chloro-6-fluorocyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine-2-carboxamide
CID 175211157

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 126618621) is (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NC1C=CC=C(c2ccccc2)C1(F)Cl)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MJWQNWYRZCDMSM-VJCVCCJCSA-N. The full InChI is InChI=1S/C17H17ClF2N2O.ClH/c18-17(20)13(11-5-2-1-3-6-11)7-4-8-15(17)22-16(23)14-9-12(19)10-21-14;/h1-8,12,14-15,21H,9-10H2,(H,22,23);1H/t12-,14+,15?,17?;/m1./s1.
What are the key properties of (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 375.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 126618621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).