N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

C37H35ClF3N3O5S — CID 58768178

IUPACN-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C37H35ClF3N3O5S/c38-26-10-8-23(9-11-26)19-30(42-35(47)33-21-31(45)29-20-27(50-37(39,40)41)12-13-32(29)49-33)36(48)43-17-14-24(15-18-43)28-6-2-1-5-25(28)22-44-16-4-3-7-34(44)46/h1-2,5-6,8-13,20-21,24,30H,3-4,7,14-19,22H2,(H,42,47)/t30-/m0/s1
InChIKeyMOHDUAOEFRQSJP-PMERELPUSA-N
MW726.22 g/mol
LogP7.32
Rot. Bonds9

About N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (PubChem CID 58768178) has the molecular formula C37H35ClF3N3O5S and a molecular weight of 726.22 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
PubChem CID58768178
Molecular FormulaC37H35ClF3N3O5S
Molecular Weight726.22 g/mol
Exact Mass725.19
IUPAC NameN-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C37H35ClF3N3O5S/c38-26-10-8-23(9-11-26)19-30(42-35(47)33-21-31(45)29-20-27(50-37(39,40)41)12-13-32(29)49-33)36(48)43-17-14-24(15-18-43)28-6-2-1-5-25(28)22-44-16-4-3-7-34(44)46/h1-2,5-6,8-13,20-21,24,30H,3-4,7,14-19,22H2,(H,42,47)/t30-/m0/s1
InChIKeyMOHDUAOEFRQSJP-PMERELPUSA-N
XLogP7.32
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.22
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide (CID 58768178) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(c2ccccc2CN2CCCCC2=O)CC1)c1cc(=O)c2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
The InChIKey is MOHDUAOEFRQSJP-PMERELPUSA-N. The full InChI is InChI=1S/C37H35ClF3N3O5S/c38-26-10-8-23(9-11-26)19-30(42-35(47)33-21-31(45)29-20-27(50-37(39,40)41)12-13-32(29)49-33)36(48)43-17-14-24(15-18-43)28-6-2-1-5-25(28)22-44-16-4-3-7-34(44)46/h1-2,5-6,8-13,20-21,24,30H,3-4,7,14-19,22H2,(H,42,47)/t30-/m0/s1.
What are the key properties of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide?
N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide has a molecular weight of 726.22 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxamide is sourced from PubChem (CID 58768178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).