[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

C23H22ClF2N3O4 — CID 175444814

IUPAC[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)O[C@H]1CCCC(=O)N1)[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C23H22ClF2N3O4/c1-29(23(32)33-20-4-2-3-19(30)28-20)18-10-7-13-14(6-9-17(26)21(13)18)22(31)27-12-5-8-16(25)15(24)11-12/h5-6,8-9,11,18,20H,2-4,7,10H2,1H3,(H,27,31)(H,28,30)/t18-,20-/m0/s1
InChIKeyWDRNCVUKSTZVSA-ICSRJNTNSA-N
MW477.90 g/mol
LogP4.55
Rot. Bonds4

About [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate

[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (PubChem CID 175444814) has the molecular formula C23H22ClF2N3O4 and a molecular weight of 477.90 g/mol. Its IUPAC name is [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
PubChem CID175444814
Molecular FormulaC23H22ClF2N3O4
Molecular Weight477.90 g/mol
Exact Mass477.13
IUPAC Name[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate
SMILESCN(C(=O)O[C@H]1CCCC(=O)N1)[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C23H22ClF2N3O4/c1-29(23(32)33-20-4-2-3-19(30)28-20)18-10-7-13-14(6-9-17(26)21(13)18)22(31)27-12-5-8-16(25)15(24)11-12/h5-6,8-9,11,18,20H,2-4,7,10H2,1H3,(H,27,31)(H,28,30)/t18-,20-/m0/s1
InChIKeyWDRNCVUKSTZVSA-ICSRJNTNSA-N
XLogP4.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(2-methoxyacetyl)amino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433622
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
N-(3-chloro-4-fluorophenyl)-1-(cyclopentylsulfonylamino)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide
CID 153315393
3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl]-1-methylurea
CID 156504580
N-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 135337386
(1S)-N-(3-chloro-4-fluorophenyl)-1-(cyclohexylsulfonylamino)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide
CID 142433490
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-(pyrimidin-2-ylamino)-2,3-dihydro-1H-indene-4-carboxamide
CID 153315333
[(1S)-3-oxocyclopentyl]methyl N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamate
CID 159868324
2H-triazol-4-yl N-[3-chloro-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-4-yl]-N-methylcarbamate
CID 156698751
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-fluorophenyl)-7-fluoro-2,3-dihydro-1H-indene-4-carboxamide;(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-4-carboxamide;methane
CID 158865538
methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate
CID 139340173
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea
CID 156504628

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The IUPAC name of [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate (CID 175444814) is [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate.
What is the SMILES notation for [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The canonical SMILES for [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is CN(C(=O)O[C@H]1CCCC(=O)N1)[C@H]1CCc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
The InChIKey is WDRNCVUKSTZVSA-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H22ClF2N3O4/c1-29(23(32)33-20-4-2-3-19(30)28-20)18-10-7-13-14(6-9-17(26)21(13)18)22(31)27-12-5-8-16(25)15(24)11-12/h5-6,8-9,11,18,20H,2-4,7,10H2,1H3,(H,27,31)(H,28,30)/t18-,20-/m0/s1.
What are the key properties of [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate?
[(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate has a molecular weight of 477.90 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-oxopiperidin-2-yl] N-[(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N-methylcarbamate is sourced from PubChem (CID 175444814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).