(2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide

C21H24ClF2N3O2 — CID 70072196

IUPAC(2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(F)(F)Cc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C21H24ClF2N3O2/c1-29-18-8-6-17(7-9-18)27-21(23,24)12-14-4-5-16(22)11-15(14)13-26-20(28)19-3-2-10-25-19/h4-9,11,19,25,27H,2-3,10,12-13H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyLNSWKKNEIWGVSH-IBGZPJMESA-N
MW423.89 g/mol
LogP3.96
Rot. Bonds8

About (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70072196) has the molecular formula C21H24ClF2N3O2 and a molecular weight of 423.89 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID70072196
Molecular FormulaC21H24ClF2N3O2
Molecular Weight423.89 g/mol
Exact Mass423.15
IUPAC Name(2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(F)(F)Cc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C21H24ClF2N3O2/c1-29-18-8-6-17(7-9-18)27-21(23,24)12-14-4-5-16(22)11-15(14)13-26-20(28)19-3-2-10-25-19/h4-9,11,19,25,27H,2-3,10,12-13H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyLNSWKKNEIWGVSH-IBGZPJMESA-N
XLogP3.96
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296053
N-[(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119279585
(2R)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 103808409
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 71985278
N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119334414
N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119315072
N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]piperidine-2-carboxamide
CID 119343356
N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268
(2S)-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50944119
(2S)-N-[[2,4-bis(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 84588646
N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119262908

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 70072196) is (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccc(NC(F)(F)Cc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LNSWKKNEIWGVSH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClF2N3O2/c1-29-18-8-6-17(7-9-18)27-21(23,24)12-14-4-5-16(22)11-15(14)13-26-20(28)19-3-2-10-25-19/h4-9,11,19,25,27H,2-3,10,12-13H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 423.89 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-2-[2,2-difluoro-2-(4-methoxyanilino)ethyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70072196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).