(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde

C32H54F2N2O2 — CID 142165713

IUPAC(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde
SMILESC=O.CC(C)(C)N1CC[C@H](c2ccc(F)cc2F)C1.CN1CCC(CCC(C)(C)O)(C2CCCCC2)CC1
InChIInChI=1S/C17H33NO.C14H19F2N.CH2O/c1-16(2,19)9-10-17(11-13-18(3)14-12-17)15-7-5-4-6-8-15;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;1-2/h15,19H,4-14H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;1H2/t;10-;/m.0./s1
InChIKeyAAPWYEJQCRNBOX-RBPNCNDUSA-N
MW536.79 g/mol
LogP7.20
Rot. Bonds5

About (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde

(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde (PubChem CID 142165713) has the molecular formula C32H54F2N2O2 and a molecular weight of 536.79 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde
PubChem CID142165713
Molecular FormulaC32H54F2N2O2
Molecular Weight536.79 g/mol
Exact Mass536.42
IUPAC Name(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde
SMILESC=O.CC(C)(C)N1CC[C@H](c2ccc(F)cc2F)C1.CN1CCC(CCC(C)(C)O)(C2CCCCC2)CC1
InChIInChI=1S/C17H33NO.C14H19F2N.CH2O/c1-16(2,19)9-10-17(11-13-18(3)14-12-17)15-7-5-4-6-8-15;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;1-2/h15,19H,4-14H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;1H2/t;10-;/m.0./s1
InChIKeyAAPWYEJQCRNBOX-RBPNCNDUSA-N
XLogP7.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane
CID 143435632
1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;ethane;formic acid
CID 143435697
[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[3-cyclohexyl-3-(methylsulfonylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 86607405
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;N-[1-[5-fluoro-2-(1-formylpiperidin-4-yl)phenyl]ethyl]acetamide
CID 142165833
N-tert-butyl-1-[(3R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidine-4-carboxamide;N-tert-butyl-1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidine-4-carboxamide;3-[[1-[(3R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one;3-[[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-cyclohexylpiperidin-4-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 159553571
N-tert-butyl-4-cyclohexyl-1-formylpiperidine-4-carboxamide;(3R)-3-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine;molecular hydrogen
CID 142165696
N-tert-butyl-8-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]-3-cyclohexyl-8-azabicyclo[3.2.1]octane-3-carboxamide;hydrochloride
CID 173090010
(3R)-3-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidine
CID 142165697
2-(aminomethyl)pyrrolidine-1-carbaldehyde;3-(2,4-difluorophenyl)-1-ethylpyrrolidine
CID 171633035
N-[(1S)-1-[2-[1-[2-[1-tert-butyl-3-(2,4-difluorophenyl)piperidin-4-yl]-2-oxoethyl]piperidin-4-yl]-4,5-dimethylphenyl]ethyl]-N-propan-2-ylacetamide
CID 143183896
1-[2-(4-fluoro-2-methylphenyl)piperidin-1-yl]-4-hydroxy-4-methylpentan-1-one
CID 143163536
methyl 1-tert-butyl-4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160645976

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde?
The IUPAC name of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde (CID 142165713) is (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde.
What is the SMILES notation for (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde?
The canonical SMILES for (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde is C=O.CC(C)(C)N1CC[C@H](c2ccc(F)cc2F)C1.CN1CCC(CCC(C)(C)O)(C2CCCCC2)CC1.
What is the InChIKey of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde?
The InChIKey is AAPWYEJQCRNBOX-RBPNCNDUSA-N. The full InChI is InChI=1S/C17H33NO.C14H19F2N.CH2O/c1-16(2,19)9-10-17(11-13-18(3)14-12-17)15-7-5-4-6-8-15;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;1-2/h15,19H,4-14H2,1-3H3;4-5,8,10H,6-7,9H2,1-3H3;1H2/t;10-;/m.0./s1.
What are the key properties of (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde?
(3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde has a molecular weight of 536.79 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine;4-(4-cyclohexyl-1-methylpiperidin-4-yl)-2-methylbutan-2-ol;formaldehyde is sourced from PubChem (CID 142165713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).