N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide

C36H35ClFN3O4 — CID 58917667

IUPACN-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2ccc(F)cc2o1
InChIInChI=1S/C36H35ClFN3O4/c37-27-10-8-24(9-11-27)19-29(39-36(44)34-22-32(42)30-13-12-28(38)21-33(30)45-34)20-25-14-17-40(18-15-25)31-6-2-1-5-26(31)23-41-16-4-3-7-35(41)43/h1-2,5-6,8-13,20-22,29H,3-4,7,14-19,23H2,(H,39,44)/t29-/m0/s1
InChIKeyJWUPMDHTWIEOSP-LJAQVGFWSA-N
MW628.14 g/mol
LogP6.67
Rot. Bonds8

About N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide (PubChem CID 58917667) has the molecular formula C36H35ClFN3O4 and a molecular weight of 628.14 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide
PubChem CID58917667
Molecular FormulaC36H35ClFN3O4
Molecular Weight628.14 g/mol
Exact Mass627.23
IUPAC NameN-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2ccc(F)cc2o1
InChIInChI=1S/C36H35ClFN3O4/c37-27-10-8-24(9-11-27)19-29(39-36(44)34-22-32(42)30-13-12-28(38)21-33(30)45-34)20-25-14-17-40(18-15-25)31-6-2-1-5-26(31)23-41-16-4-3-7-35(41)43/h1-2,5-6,8-13,20-22,29H,3-4,7,14-19,23H2,(H,39,44)/t29-/m0/s1
InChIKeyJWUPMDHTWIEOSP-LJAQVGFWSA-N
XLogP6.67
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.14
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide (CID 58917667) is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide is O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2ccc(F)cc2o1.
What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide?
The InChIKey is JWUPMDHTWIEOSP-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H35ClFN3O4/c37-27-10-8-24(9-11-27)19-29(39-36(44)34-22-32(42)30-13-12-28(38)21-33(30)45-34)20-25-14-17-40(18-15-25)31-6-2-1-5-26(31)23-41-16-4-3-7-35(41)43/h1-2,5-6,8-13,20-22,29H,3-4,7,14-19,23H2,(H,39,44)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide?
N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 628.14 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).