[(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone

C25H27FN2O3 — CID 175646098

IUPAC[(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone
SMILESCOc1ccc(F)cc1-c1cccc2cc(C(=O)N3C[C@@H](N(C)C)C[C@H]3CO)ccc12
InChIInChI=1S/C25H27FN2O3/c1-27(2)19-13-20(15-29)28(14-19)25(30)17-7-9-21-16(11-17)5-4-6-22(21)23-12-18(26)8-10-24(23)31-3/h4-12,19-20,29H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyXCPDQKJKSBKSSR-PMACEKPBSA-N
MW422.50 g/mol
LogP3.79
Rot. Bonds5

About [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone

[(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone (PubChem CID 175646098) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone
PubChem CID175646098
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name[(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone
SMILESCOc1ccc(F)cc1-c1cccc2cc(C(=O)N3C[C@@H](N(C)C)C[C@H]3CO)ccc12
InChIInChI=1S/C25H27FN2O3/c1-27(2)19-13-20(15-29)28(14-19)25(30)17-7-9-21-16(11-17)5-4-6-22(21)23-12-18(26)8-10-24(23)31-3/h4-12,19-20,29H,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyXCPDQKJKSBKSSR-PMACEKPBSA-N
XLogP3.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone?
The IUPAC name of [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone (CID 175646098) is [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone.
What is the SMILES notation for [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone?
The canonical SMILES for [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone is COc1ccc(F)cc1-c1cccc2cc(C(=O)N3C[C@@H](N(C)C)C[C@H]3CO)ccc12.
What is the InChIKey of [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone?
The InChIKey is XCPDQKJKSBKSSR-PMACEKPBSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-27(2)19-13-20(15-29)28(14-19)25(30)17-7-9-21-16(11-17)5-4-6-22(21)23-12-18(26)8-10-24(23)31-3/h4-12,19-20,29H,13-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone?
[(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone has a molecular weight of 422.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-(5-fluoro-2-methoxyphenyl)naphthalen-2-yl]methanone is sourced from PubChem (CID 175646098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).