1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine

C32H41F3N3O6S- — CID 155199274

IUPAC1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3OCCCC(=O)NS(=O)[O-])CC2)cc1
InChIInChI=1S/C32H42F3N3O6S/c1-31(2,3)38-19-26(21-7-10-24(43-4)11-8-21)27(20-38)30(40)37-15-13-22(14-16-37)25-12-9-23(32(33,34)35)18-28(25)44-17-5-6-29(39)36-45(41)42/h7-12,18,22,26-27H,5-6,13-17,19-20H2,1-4H3,(H,36,39)(H,41,42)/p-1/t26-,27+/m0/s1
InChIKeyLEZLKYUYMXBURW-RRPNLBNLSA-M
MW652.76 g/mol
LogP5.00
Rot. Bonds10

About 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine

1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 155199274) has the molecular formula C32H41F3N3O6S- and a molecular weight of 652.76 g/mol. Its IUPAC name is 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine
PubChem CID155199274
Molecular FormulaC32H41F3N3O6S-
Molecular Weight652.76 g/mol
Exact Mass652.27
IUPAC Name1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine
SMILESCOc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3OCCCC(=O)NS(=O)[O-])CC2)cc1
InChIInChI=1S/C32H42F3N3O6S/c1-31(2,3)38-19-26(21-7-10-24(43-4)11-8-21)27(20-38)30(40)37-15-13-22(14-16-37)25-12-9-23(32(33,34)35)18-28(25)44-17-5-6-29(39)36-45(41)42/h7-12,18,22,26-27H,5-6,13-17,19-20H2,1-4H3,(H,36,39)(H,41,42)/p-1/t26-,27+/m0/s1
InChIKeyLEZLKYUYMXBURW-RRPNLBNLSA-M
XLogP5.00
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-[(4R)-1-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 144968532
[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidin-3-yl]-[4-[2-prop-2-ynoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 130187157
1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 163684639
1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 148623510
1-[2-[1-[(3S,4R)-4-(4-methoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199397
benzyl 4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoate;benzyl 2,2-dimethyl-4-[2-piperidin-4-yl-5-(trifluoromethyl)phenoxy]butanoate;4-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenoxy]-2,2-dimethylbutanoic acid;(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 161196786
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550974
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 174328620
methyl (2S)-2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 145242883
ethyl 1-[2-[1-[(3R,4R)-1-tert-butyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550895
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine (CID 155199274) is 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine is COc1ccc([C@@H]2CN(C(C)(C)C)C[C@H]2C(=O)N2CCC(c3ccc(C(F)(F)F)cc3OCCCC(=O)NS(=O)[O-])CC2)cc1.
What is the InChIKey of 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is LEZLKYUYMXBURW-RRPNLBNLSA-M. The full InChI is InChI=1S/C32H42F3N3O6S/c1-31(2,3)38-19-26(21-7-10-24(43-4)11-8-21)27(20-38)30(40)37-15-13-22(14-16-37)25-12-9-23(32(33,34)35)18-28(25)44-17-5-6-29(39)36-45(41)42/h7-12,18,22,26-27H,5-6,13-17,19-20H2,1-4H3,(H,36,39)(H,41,42)/p-1/t26-,27+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine?
1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 652.76 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-[2-[4-oxo-4-(sulfinatoamino)butoxy]-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 155199274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).