N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide

C31H24F6N2O5 — CID 19974782

IUPACN-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccccc2)C1)c1cc(=O)c2ccc(O)cc2o1
InChIInChI=1S/C31H24F6N2O5/c32-30(33,34)19-11-18(12-20(13-19)31(35,36)37)29(43)39-9-8-21(14-22(39)10-17-4-2-1-3-5-17)38-28(42)27-16-25(41)24-7-6-23(40)15-26(24)44-27/h1-7,11-13,15-16,21-22,40H,8-10,14H2,(H,38,42)
InChIKeyXBVSFBVRGQIEOM-UHFFFAOYSA-N
MW618.53 g/mol
LogP6.18
Rot. Bonds5

About N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide

N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide (PubChem CID 19974782) has the molecular formula C31H24F6N2O5 and a molecular weight of 618.53 g/mol. Its IUPAC name is N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
PubChem CID19974782
Molecular FormulaC31H24F6N2O5
Molecular Weight618.53 g/mol
Exact Mass618.16
IUPAC NameN-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccccc2)C1)c1cc(=O)c2ccc(O)cc2o1
InChIInChI=1S/C31H24F6N2O5/c32-30(33,34)19-11-18(12-20(13-19)31(35,36)37)29(43)39-9-8-21(14-22(39)10-17-4-2-1-3-5-17)38-28(42)27-16-25(41)24-7-6-23(40)15-26(24)44-27/h1-7,11-13,15-16,21-22,40H,8-10,14H2,(H,38,42)
InChIKeyXBVSFBVRGQIEOM-UHFFFAOYSA-N
XLogP6.18
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide (CID 19974782) is N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide is O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccccc2)C1)c1cc(=O)c2ccc(O)cc2o1.
What is the InChIKey of N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide?
The InChIKey is XBVSFBVRGQIEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N2O5/c32-30(33,34)19-11-18(12-20(13-19)31(35,36)37)29(43)39-9-8-21(14-22(39)10-17-4-2-1-3-5-17)38-28(42)27-16-25(41)24-7-6-23(40)15-26(24)44-27/h1-7,11-13,15-16,21-22,40H,8-10,14H2,(H,38,42).
What are the key properties of N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide?
N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide has a molecular weight of 618.53 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 19974782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).