(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

C29H37F5N2O — CID 155358774

IUPAC(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
SMILESC=C(C)CC1(N2C=C(C3CC(F)(F)C3)[C@](CC)(c3ccc(CCC(C)C)c(C(F)(F)F)c3)NC2=O)CC1
InChIInChI=1S/C29H37F5N2O/c1-6-28(22-10-9-20(8-7-18(2)3)23(13-22)29(32,33)34)24(21-15-27(30,31)16-21)17-36(25(37)35-28)26(11-12-26)14-19(4)5/h9-10,13,17-18,21H,4,6-8,11-12,14-16H2,1-3,5H3,(H,35,37)/t28-/m0/s1
InChIKeyTVTMMUBOYSRZOQ-NDEPHWFRSA-N
MW524.62 g/mol
LogP8.35
Rot. Bonds9

About (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

(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 (PubChem CID 155358774) has the molecular formula C29H37F5N2O and a molecular weight of 524.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155358774
Molecular FormulaC29H37F5N2O
Molecular Weight524.62 g/mol
Exact Mass524.28
IUPAC Name(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
SMILESC=C(C)CC1(N2C=C(C3CC(F)(F)C3)[C@](CC)(c3ccc(CCC(C)C)c(C(F)(F)F)c3)NC2=O)CC1
InChIInChI=1S/C29H37F5N2O/c1-6-28(22-10-9-20(8-7-18(2)3)23(13-22)29(32,33)34)24(21-15-27(30,31)16-21)17-36(25(37)35-28)26(11-12-26)14-19(4)5/h9-10,13,17-18,21H,4,6-8,11-12,14-16H2,1-3,5H3,(H,35,37)/t28-/m0/s1
InChIKeyTVTMMUBOYSRZOQ-NDEPHWFRSA-N
XLogP8.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)CC1(N2C=C(C3CC(F)(F)C3)[C@](CC)(c3ccc(CCC(C)C)c(C(F)(F)F)c3)NC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is TVTMMUBOYSRZOQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H37F5N2O/c1-6-28(22-10-9-20(8-7-18(2)3)23(13-22)29(32,33)34)24(21-15-27(30,31)16-21)17-36(25(37)35-28)26(11-12-26)14-19(4)5/h9-10,13,17-18,21H,4,6-8,11-12,14-16H2,1-3,5H3,(H,35,37)/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.62 g/mol, XLogP of 8.35, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155358774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).