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

C37H35ClF3N3O5 — CID 58917445

IUPACN-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C37H35ClF3N3O5/c38-27-10-8-24(9-11-27)19-28(42-36(47)34-22-32(45)30-21-29(49-37(39,40)41)12-13-33(30)48-34)20-25-14-17-43(18-15-25)31-6-2-1-5-26(31)23-44-16-4-3-7-35(44)46/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,42,47)/t28-/m1/s1
InChIKeyKJCTYTWKCMXDRR-MUUNZHRXSA-N
MW694.15 g/mol
LogP7.43
Rot. Bonds9

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

N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (PubChem CID 58917445) has the molecular formula C37H35ClF3N3O5 and a molecular weight of 694.15 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
PubChem CID58917445
Molecular FormulaC37H35ClF3N3O5
Molecular Weight694.15 g/mol
Exact Mass693.22
IUPAC NameN-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1
InChIInChI=1S/C37H35ClF3N3O5/c38-27-10-8-24(9-11-27)19-28(42-36(47)34-22-32(45)30-21-29(49-37(39,40)41)12-13-33(30)48-34)20-25-14-17-43(18-15-25)31-6-2-1-5-26(31)23-44-16-4-3-7-35(44)46/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,42,47)/t28-/m1/s1
InChIKeyKJCTYTWKCMXDRR-MUUNZHRXSA-N
XLogP7.43
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.15
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (CID 58917445) is N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is O=C(N[C@@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1.
What is the InChIKey of N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
The InChIKey is KJCTYTWKCMXDRR-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H35ClF3N3O5/c38-27-10-8-24(9-11-27)19-28(42-36(47)34-22-32(45)30-21-29(49-37(39,40)41)12-13-33(30)48-34)20-25-14-17-43(18-15-25)31-6-2-1-5-26(31)23-44-16-4-3-7-35(44)46/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,42,47)/t28-/m1/s1.
What are the key properties of N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?
N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide has a molecular weight of 694.15 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is sourced from PubChem (CID 58917445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).