2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide

C32H32F3N3O3 — CID 171698738

IUPAC2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide
SMILESCC(=O)NC(Cc1cc(F)c(F)c(F)c1)C(=O)Nc1ccc(C2CCN(C(=O)c3ccccc3C3CC3)CC2)cc1
InChIInChI=1S/C32H32F3N3O3/c1-19(39)36-29(18-20-16-27(33)30(35)28(34)17-20)31(40)37-24-10-8-21(9-11-24)22-12-14-38(15-13-22)32(41)26-5-3-2-4-25(26)23-6-7-23/h2-5,8-11,16-17,22-23,29H,6-7,12-15,18H2,1H3,(H,36,39)(H,37,40)
InChIKeyOQOQABICARQKFQ-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.69
Rot. Bonds8

About 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide

2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide (PubChem CID 171698738) has the molecular formula C32H32F3N3O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide
PubChem CID171698738
Molecular FormulaC32H32F3N3O3
Molecular Weight563.62 g/mol
Exact Mass563.24
IUPAC Name2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide
SMILESCC(=O)NC(Cc1cc(F)c(F)c(F)c1)C(=O)Nc1ccc(C2CCN(C(=O)c3ccccc3C3CC3)CC2)cc1
InChIInChI=1S/C32H32F3N3O3/c1-19(39)36-29(18-20-16-27(33)30(35)28(34)17-20)31(40)37-24-10-8-21(9-11-24)22-12-14-38(15-13-22)32(41)26-5-3-2-4-25(26)23-6-7-23/h2-5,8-11,16-17,22-23,29H,6-7,12-15,18H2,1H3,(H,36,39)(H,37,40)
InChIKeyOQOQABICARQKFQ-UHFFFAOYSA-N
XLogP5.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-[4-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]phenyl]-3-(3-fluorophenyl)propanamide
CID 171681568
N-[4-[1-[(2R)-2-acetamido-3-(3,4,5-trifluorophenyl)propanoyl]piperidin-4-yl]phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 171683907
4-[[(2S)-2-acetamido-3-(3-fluorophenyl)propanoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 7407157
4-[(2-acetamido-3-phenylpropanoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 6487275
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(2-fluorobenzoyl)piperidin-4-yl]phenyl]propanoic acid
CID 68800651
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 171683666
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3,4-difluorophenyl)propanamide
CID 155900097
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(phenylcarbamoylamino)propanamide
CID 55710997
(2R)-2-acetamido-3-(3-fluorophenyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]propanamide
CID 7407153
(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68803048
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]imidazo[1,5-a]pyridine-8-carboxamide
CID 171683788

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide?
The IUPAC name of 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide (CID 171698738) is 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide?
The canonical SMILES for 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide is CC(=O)NC(Cc1cc(F)c(F)c(F)c1)C(=O)Nc1ccc(C2CCN(C(=O)c3ccccc3C3CC3)CC2)cc1.
What is the InChIKey of 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide?
The InChIKey is OQOQABICARQKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O3/c1-19(39)36-29(18-20-16-27(33)30(35)28(34)17-20)31(40)37-24-10-8-21(9-11-24)22-12-14-38(15-13-22)32(41)26-5-3-2-4-25(26)23-6-7-23/h2-5,8-11,16-17,22-23,29H,6-7,12-15,18H2,1H3,(H,36,39)(H,37,40).
What are the key properties of 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide?
2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 563.62 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-[1-(2-cyclopropylbenzoyl)piperidin-4-yl]phenyl]-3-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 171698738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).