N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide

C29H30F3N3O3 — CID 171685778

IUPACN-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide
SMILESCCOc1c(F)c(F)cc(C(=O)N2CCC(c3ccc(NC(=O)CCc4cccnc4C)cc3)CC2)c1F
InChIInChI=1S/C29H30F3N3O3/c1-3-38-28-26(31)23(17-24(30)27(28)32)29(37)35-15-12-21(13-16-35)20-6-9-22(10-7-20)34-25(36)11-8-19-5-4-14-33-18(19)2/h4-7,9-10,14,17,21H,3,8,11-13,15-16H2,1-2H3,(H,34,36)
InChIKeyQEDKXORJGHABOF-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.80
Rot. Bonds8

About N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide

N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide (PubChem CID 171685778) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide.

Molecular Properties

Compound NameN-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide
PubChem CID171685778
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC NameN-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide
SMILESCCOc1c(F)c(F)cc(C(=O)N2CCC(c3ccc(NC(=O)CCc4cccnc4C)cc3)CC2)c1F
InChIInChI=1S/C29H30F3N3O3/c1-3-38-28-26(31)23(17-24(30)27(28)32)29(37)35-15-12-21(13-16-35)20-6-9-22(10-7-20)34-25(36)11-8-19-5-4-14-33-18(19)2/h4-7,9-10,14,17,21H,3,8,11-13,15-16H2,1-2H3,(H,34,36)
InChIKeyQEDKXORJGHABOF-UHFFFAOYSA-N
XLogP5.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 171683666
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]imidazo[1,5-a]pyridine-8-carboxamide
CID 171683788
methyl N-[3-[4-[4-[3-(2-fluorophenyl)propanoylamino]phenyl]piperidine-1-carbonyl]phenyl]carbamate
CID 171685110
ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171681792
3-(2,6-dimethyl-3-pyridinyl)-N-[4-[1-[1-methyl-5-(trifluoromethyl)pyrrole-2-carbonyl]piperidin-4-yl]phenyl]propanamide
CID 171684899
3-(3-bromo-2-fluorophenyl)-N-[4-[1-(3-pyridin-4-ylimidazole-4-carbonyl)piperidin-4-yl]phenyl]propanamide
CID 171681348
N-[4-[1-(2,6-difluoro-4-methoxybenzoyl)piperidin-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)propanamide
CID 171683561
3-(benzenesulfonyl)-N-[4-[1-(quinoline-8-carbonyl)piperidin-4-yl]phenyl]propanamide
CID 171699050
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
1-[(3R)-3-fluoropyrrolidin-1-yl]-3-(2-methyl-3-pyridinyl)propan-1-one
CID 171097374
N-[4-[1-(4,5-dimethoxy-2-methylbenzoyl)piperidin-4-yl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 171685696
N-[4-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenyl]-3-(2-fluorophenyl)propanamide
CID 92620412

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide?
The IUPAC name of N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide (CID 171685778) is N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide.
What is the SMILES notation for N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide?
The canonical SMILES for N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide is CCOc1c(F)c(F)cc(C(=O)N2CCC(c3ccc(NC(=O)CCc4cccnc4C)cc3)CC2)c1F.
What is the InChIKey of N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide?
The InChIKey is QEDKXORJGHABOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-3-38-28-26(31)23(17-24(30)27(28)32)29(37)35-15-12-21(13-16-35)20-6-9-22(10-7-20)34-25(36)11-8-19-5-4-14-33-18(19)2/h4-7,9-10,14,17,21H,3,8,11-13,15-16H2,1-2H3,(H,34,36).
What are the key properties of N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide?
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide has a molecular weight of 525.57 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]-3-(2-methyl-3-pyridinyl)propanamide is sourced from PubChem (CID 171685778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).