(2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride

C18H24ClF3N2O3 — CID 146315256

IUPAC(2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc(OC2CC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C.Cl
InChIInChI=1S/C18H23F3N2O3.ClH/c1-23-5-3-4-14(23)17(24)22-10-11-6-13(19)16(7-15(11)25-2)26-12-8-18(20,21)9-12;/h6-7,12,14H,3-5,8-10H2,1-2H3,(H,22,24);1H/t14-;/m0./s1
InChIKeyYMLNOCZNUOTSKN-UQKRIMTDSA-N
MW408.85 g/mol
LogP3.14
Rot. Bonds6

About (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 146315256) has the molecular formula C18H24ClF3N2O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID146315256
Molecular FormulaC18H24ClF3N2O3
Molecular Weight408.85 g/mol
Exact Mass408.14
IUPAC Name(2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc(OC2CC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C.Cl
InChIInChI=1S/C18H23F3N2O3.ClH/c1-23-5-3-4-14(23)17(24)22-10-11-6-13(19)16(7-15(11)25-2)26-12-8-18(20,21)9-12;/h6-7,12,14H,3-5,8-10H2,1-2H3,(H,22,24);1H/t14-;/m0./s1
InChIKeyYMLNOCZNUOTSKN-UQKRIMTDSA-N
XLogP3.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 126721865
(2R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methylazepane-2-carboxamide
CID 97192797
2-[(5-fluoro-4-hydroxy-2-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 135337735
(2S)-N-[[4-[3,5-bis(trifluoromethyl)phenoxy]-2,5-difluorophenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 118349160
1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 24642299
(2S)-2-(azetidin-1-yl)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]propanamide;hydrochloride
CID 126721534
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
CID 72877122
(2S)-N-[[4-[(3,3-difluorocyclopentyl)methoxy]-5-fluoro-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 135337674
(2S)-2-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 74250640
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
N-[(4,5-dichloro-2-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 139439837

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride (CID 146315256) is (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride is COc1cc(OC2CC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C.Cl.
What is the InChIKey of (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is YMLNOCZNUOTSKN-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H23F3N2O3.ClH/c1-23-5-3-4-14(23)17(24)22-10-11-6-13(19)16(7-15(11)25-2)26-12-8-18(20,21)9-12;/h6-7,12,14H,3-5,8-10H2,1-2H3,(H,22,24);1H/t14-;/m0./s1.
What are the key properties of (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 408.85 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxyphenyl]methyl]-1-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 146315256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).