N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide

C30H24ClF3N2O4 — CID 57310132

IUPACN-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide
SMILESCc1c(F)cc(F)cc1C(=O)N1CC[C@H](NC(=O)c2cc(=O)c3cc(F)ccc3o2)C[C@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H24ClF3N2O4/c1-16-23(12-20(33)13-25(16)34)30(39)36-9-8-21(14-22(36)10-17-2-4-18(31)5-3-17)35-29(38)28-15-26(37)24-11-19(32)6-7-27(24)40-28/h2-7,11-13,15,21-22H,8-10,14H2,1H3,(H,35,38)/t21-,22+/m0/s1
InChIKeyTZOGKTGIMRKTLJ-FCHUYYIVSA-N
MW568.98 g/mol
LogP5.82
Rot. Bonds5

About N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide

N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide (PubChem CID 57310132) has the molecular formula C30H24ClF3N2O4 and a molecular weight of 568.98 g/mol. Its IUPAC name is N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide
PubChem CID57310132
Molecular FormulaC30H24ClF3N2O4
Molecular Weight568.98 g/mol
Exact Mass568.14
IUPAC NameN-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide
SMILESCc1c(F)cc(F)cc1C(=O)N1CC[C@H](NC(=O)c2cc(=O)c3cc(F)ccc3o2)C[C@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H24ClF3N2O4/c1-16-23(12-20(33)13-25(16)34)30(39)36-9-8-21(14-22(36)10-17-2-4-18(31)5-3-17)35-29(38)28-15-26(37)24-11-19(32)6-7-27(24)40-28/h2-7,11-13,15,21-22H,8-10,14H2,1H3,(H,35,38)/t21-,22+/m0/s1
InChIKeyTZOGKTGIMRKTLJ-FCHUYYIVSA-N
XLogP5.82
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide (CID 57310132) is N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide is Cc1c(F)cc(F)cc1C(=O)N1CC[C@H](NC(=O)c2cc(=O)c3cc(F)ccc3o2)C[C@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide?
The InChIKey is TZOGKTGIMRKTLJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H24ClF3N2O4/c1-16-23(12-20(33)13-25(16)34)30(39)36-9-8-21(14-22(36)10-17-2-4-18(31)5-3-17)35-29(38)28-15-26(37)24-11-19(32)6-7-27(24)40-28/h2-7,11-13,15,21-22H,8-10,14H2,1H3,(H,35,38)/t21-,22+/m0/s1.
What are the key properties of N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide?
N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 568.98 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-[(4-chlorophenyl)methyl]-1-(3,5-difluoro-2-methylbenzoyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 57310132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).