3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane

C32H49F3N2O3 — CID 145097312

IUPAC3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane
SMILESCCC.CF.COc1cc([C@]2(C)NC(=O)N(C3CCC(F)(F)CC3)C=C2C2CC(C=O)C2)ccc1CCC(C)C
InChIInChI=1S/C28H38F2N2O3.C3H8.CH3F/c1-18(2)5-6-20-7-8-22(15-25(20)35-4)27(3)24(21-13-19(14-21)17-33)16-32(26(34)31-27)23-9-11-28(29,30)12-10-23;1-3-2;1-2/h7-8,15-19,21,23H,5-6,9-14H2,1-4H3,(H,31,34);3H2,1-2H3;1H3/t19?,21?,27-;;/m0../s1
InChIKeyHTMNBYWDPPZWLW-SRLVHQIKSA-N
MW566.75 g/mol
LogP8.21
Rot. Bonds8

About 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane

3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane (PubChem CID 145097312) has the molecular formula C32H49F3N2O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane.

Molecular Properties

Compound Name3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane
PubChem CID145097312
Molecular FormulaC32H49F3N2O3
Molecular Weight566.75 g/mol
Exact Mass566.37
IUPAC Name3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane
SMILESCCC.CF.COc1cc([C@]2(C)NC(=O)N(C3CCC(F)(F)CC3)C=C2C2CC(C=O)C2)ccc1CCC(C)C
InChIInChI=1S/C28H38F2N2O3.C3H8.CH3F/c1-18(2)5-6-20-7-8-22(15-25(20)35-4)27(3)24(21-13-19(14-21)17-33)16-32(26(34)31-27)23-9-11-28(29,30)12-10-23;1-3-2;1-2/h7-8,15-19,21,23H,5-6,9-14H2,1-4H3,(H,31,34);3H2,1-2H3;1H3/t19?,21?,27-;;/m0../s1
InChIKeyHTMNBYWDPPZWLW-SRLVHQIKSA-N
XLogP8.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-cyclopentyl-6-methyl-5-propan-2-yl-1H-pyrimidin-2-one;N-methylformamide
CID 145097238
3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 121465755
5-(3,4-dimethoxyphenyl)-3-ethyl-5-methylimidazolidine-2,4-dione
CID 42915163
(2S)-N-(cyclohexylmethyl)-2-[(4S)-4-(3,4-dimethoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 41143654
3-(4-ethyl-3-methoxyphenyl)-3-methyldiazirine
CID 167685640
1-[4-[3-(2,5-dihydroxypyrrolidin-1-yl)-3-hydroxypropyl]-3-methoxyphenyl]pyrrolidine-2,5-dione
CID 176655327
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
[4-[2-[(3,3-difluorocyclobutyl)methoxy]ethyl]-3-methoxyphenyl]-[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methanone
CID 162614623
(6S)-5-(3,3-difluorocyclobutyl)-6-ethyl-6-[4-(3-methylbutyl)-3-(trifluoromethyl)phenyl]-3-[1-(2-methylprop-2-enyl)cyclopropyl]-1H-pyrimidin-2-one
CID 155358774
methyl (2S)-2-amino-5-[2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]pentanoate
CID 102285838
(2S)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 92734332
(5S)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 40811441

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane?
The IUPAC name of 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane (CID 145097312) is 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane.
What is the SMILES notation for 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane?
The canonical SMILES for 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane is CCC.CF.COc1cc([C@]2(C)NC(=O)N(C3CCC(F)(F)CC3)C=C2C2CC(C=O)C2)ccc1CCC(C)C.
What is the InChIKey of 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane?
The InChIKey is HTMNBYWDPPZWLW-SRLVHQIKSA-N. The full InChI is InChI=1S/C28H38F2N2O3.C3H8.CH3F/c1-18(2)5-6-20-7-8-22(15-25(20)35-4)27(3)24(21-13-19(14-21)17-33)16-32(26(34)31-27)23-9-11-28(29,30)12-10-23;1-3-2;1-2/h7-8,15-19,21,23H,5-6,9-14H2,1-4H3,(H,31,34);3H2,1-2H3;1H3/t19?,21?,27-;;/m0../s1.
What are the key properties of 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane?
3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane has a molecular weight of 566.75 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-3-(4,4-difluorocyclohexyl)-6-[3-methoxy-4-(3-methylbutyl)phenyl]-6-methyl-2-oxo-1H-pyrimidin-5-yl]cyclobutane-1-carbaldehyde;fluoromethane;propane is sourced from PubChem (CID 145097312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).