N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide

C30H33F3N2O4 — CID 2025856

IUPACN-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide
SMILESCC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccc(OC(C)C)cc2)(C(F)(F)F)C(=O)N1C1CCCCCC1
InChIInChI=1S/C30H33F3N2O4/c1-19(2)39-24-17-15-22(16-18-24)27(37)34-29(30(31,32)33)25(26(36)21-11-7-6-8-12-21)20(3)35(28(29)38)23-13-9-4-5-10-14-23/h6-8,11-12,15-19,23H,4-5,9-10,13-14H2,1-3H3,(H,34,37)/t29-/m0/s1
InChIKeyIKXCGUVFGURXCL-LJAQVGFWSA-N
MW542.60 g/mol
LogP6.23
Rot. Bonds7

About N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide

N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 2025856) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide
PubChem CID2025856
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC NameN-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide
SMILESCC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccc(OC(C)C)cc2)(C(F)(F)F)C(=O)N1C1CCCCCC1
InChIInChI=1S/C30H33F3N2O4/c1-19(2)39-24-17-15-22(16-18-24)27(37)34-29(30(31,32)33)25(26(36)21-11-7-6-8-12-21)20(3)35(28(29)38)23-13-9-4-5-10-14-23/h6-8,11-12,15-19,23H,4-5,9-10,13-14H2,1-3H3,(H,34,37)/t29-/m0/s1
InChIKeyIKXCGUVFGURXCL-LJAQVGFWSA-N
XLogP6.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide (CID 2025856) is N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide is CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2ccc(OC(C)C)cc2)(C(F)(F)F)C(=O)N1C1CCCCCC1.
What is the InChIKey of N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide?
The InChIKey is IKXCGUVFGURXCL-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-19(2)39-24-17-15-22(16-18-24)27(37)34-29(30(31,32)33)25(26(36)21-11-7-6-8-12-21)20(3)35(28(29)38)23-13-9-4-5-10-14-23/h6-8,11-12,15-19,23H,4-5,9-10,13-14H2,1-3H3,(H,34,37)/t29-/m0/s1.
What are the key properties of N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide?
N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 542.60 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-benzoyl-1-cycloheptyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 2025856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).