(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C13H16Cl2F2N2O — CID 154800968

IUPAC(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc(F)cc1Cl)[C@H]1C[C@H](F)CN1
InChIInChI=1S/C13H15ClF2N2O.ClH/c14-11-5-9(15)2-1-8(11)3-4-17-13(19)12-6-10(16)7-18-12;/h1-2,5,10,12,18H,3-4,6-7H2,(H,17,19);1H/t10-,12+;/m0./s1
InChIKeyPMBWVXWXYCTTJE-XOZOLZJESA-N
MW325.19 g/mol
LogP2.26
Rot. Bonds4

About (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride

(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 154800968) has the molecular formula C13H16Cl2F2N2O and a molecular weight of 325.19 g/mol. Its IUPAC name is (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
PubChem CID154800968
Molecular FormulaC13H16Cl2F2N2O
Molecular Weight325.19 g/mol
Exact Mass324.06
IUPAC Name(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCc1ccc(F)cc1Cl)[C@H]1C[C@H](F)CN1
InChIInChI=1S/C13H15ClF2N2O.ClH/c14-11-5-9(15)2-1-8(11)3-4-17-13(19)12-6-10(16)7-18-12;/h1-2,5,10,12,18H,3-4,6-7H2,(H,17,19);1H/t10-,12+;/m0./s1
InChIKeyPMBWVXWXYCTTJE-XOZOLZJESA-N
XLogP2.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95625878
trans-(1S,2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95625877
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 56789792
(2S,4R)-N-[2-(2-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125153528
4-fluoro-N-(3-phenylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 126622634
(2S,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128983915
(2S,4R)-4-fluoro-N-propylpyrrolidine-2-carboxamide
CID 129321630
N-[2-(3-fluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43566272
methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate
CID 141341418
N-[2-(4-fluoro-2-methylphenyl)ethyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119341073
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 71919055
N-[2-(4-fluoro-2-methylphenyl)ethyl]morpholine-3-carboxamide;hydrochloride
CID 119814166

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 154800968) is (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCc1ccc(F)cc1Cl)[C@H]1C[C@H](F)CN1.
What is the InChIKey of (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is PMBWVXWXYCTTJE-XOZOLZJESA-N. The full InChI is InChI=1S/C13H15ClF2N2O.ClH/c14-11-5-9(15)2-1-8(11)3-4-17-13(19)12-6-10(16)7-18-12;/h1-2,5,10,12,18H,3-4,6-7H2,(H,17,19);1H/t10-,12+;/m0./s1.
What are the key properties of (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride?
(2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 325.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 154800968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).