(3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride

C22H27ClN2O3 — CID 161099251

IUPAC(3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(OC2CCOCC2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C22H26N2O3.ClH/c25-22(21-15-23-14-20(21)16-5-2-1-3-6-16)24-17-7-4-8-19(13-17)27-18-9-11-26-12-10-18;/h1-8,13,18,20-21,23H,9-12,14-15H2,(H,24,25);1H/t20-,21+;/m0./s1
InChIKeyHAWNRVXHCWAVGA-JUDYQFGCSA-N
MW402.92 g/mol
LogP3.61
Rot. Bonds5

About (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride

(3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 161099251) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID161099251
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(OC2CCOCC2)c1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C22H26N2O3.ClH/c25-22(21-15-23-14-20(21)16-5-2-1-3-6-16)24-17-7-4-8-19(13-17)27-18-9-11-26-12-10-18;/h1-8,13,18,20-21,23H,9-12,14-15H2,(H,24,25);1H/t20-,21+;/m0./s1
InChIKeyHAWNRVXHCWAVGA-JUDYQFGCSA-N
XLogP3.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-phenyl-N-[3-(pyridin-3-ylamino)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 162471027
4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide
CID 166790595
4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide
CID 156839359
1-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 175367153
(3S,4R)-4-phenyl-N-(4-phenylphenyl)pyrrolidine-3-carboxamide
CID 158843512
(3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 159638124
N-[3-(azetidin-3-yloxy)phenyl]acetamide
CID 53410782
3-(oxan-4-yloxy)benzoic acid
CID 23149060
(2S)-N-(3-cyclopentyloxyphenyl)oxolane-2-carboxamide
CID 38405594
N-[3-(4-methylphenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 166790541
methane;4-(oxan-4-yl)-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide
CID 158312980
4-phenoxyoxane
CID 58483739

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride (CID 161099251) is (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(Nc1cccc(OC2CCOCC2)c1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is HAWNRVXHCWAVGA-JUDYQFGCSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c25-22(21-15-23-14-20(21)16-5-2-1-3-6-16)24-17-7-4-8-19(13-17)27-18-9-11-26-12-10-18;/h1-8,13,18,20-21,23H,9-12,14-15H2,(H,24,25);1H/t20-,21+;/m0./s1.
What are the key properties of (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
(3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 161099251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).