(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

C22H30F3N3O3Si — CID 140781143

IUPAC(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESC[Si](C)(C)c1ccc(NC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C22H30F3N3O3Si/c1-32(2,3)17-5-4-15(11-16(17)23)27-21(31)19(13-6-8-22(24,25)9-7-13)28-20(30)14-10-18(29)26-12-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t14-,19?/m0/s1
InChIKeyRXMZANQOVRGQBY-KTQQKIMGSA-N
MW469.58 g/mol
LogP2.76
Rot. Bonds6

About (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 140781143) has the molecular formula C22H30F3N3O3Si and a molecular weight of 469.58 g/mol. Its IUPAC name is (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID140781143
Molecular FormulaC22H30F3N3O3Si
Molecular Weight469.58 g/mol
Exact Mass469.20
IUPAC Name(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESC[Si](C)(C)c1ccc(NC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C22H30F3N3O3Si/c1-32(2,3)17-5-4-15(11-16(17)23)27-21(31)19(13-6-8-22(24,25)9-7-13)28-20(30)14-10-18(29)26-12-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t14-,19?/m0/s1
InChIKeyRXMZANQOVRGQBY-KTQQKIMGSA-N
XLogP2.76
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 166725170
(3S)-N-[(1R)-3-(3-fluoro-4-trimethylsilylphenyl)-1-(4-methoxyphenyl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 149108117
N-[4-(cyclopropanecarbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982525
N-[4-(difluoromethoxy)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 78981903
N-(3,4-difluorophenyl)-6-oxopiperidine-3-carboxamide
CID 78594911
N-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78982251
(3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 121316714
(Z)-N'-[(1R)-2-(4-tert-butyl-3-fluoroanilino)-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-hydroxypent-2-enediamide
CID 121316748
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514345
N-[1-(4-fluorophenyl)-2-methylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 78982142
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 78983233
2-cyclopropyl-N-(3,4-difluorophenyl)propanamide
CID 110428971

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (CID 140781143) is (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is C[Si](C)(C)c1ccc(NC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)C2CCC(F)(F)CC2)cc1F.
What is the InChIKey of (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RXMZANQOVRGQBY-KTQQKIMGSA-N. The full InChI is InChI=1S/C22H30F3N3O3Si/c1-32(2,3)17-5-4-15(11-16(17)23)27-21(31)19(13-6-8-22(24,25)9-7-13)28-20(30)14-10-18(29)26-12-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)/t14-,19?/m0/s1.
What are the key properties of (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 140781143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).