N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide

C29H27F5N4O4 — CID 46103296

IUPACN-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)Nc3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C29H27F5N4O4/c1-42-19-9-7-18(8-10-19)35-27(39)17-11-13-38(14-12-17)28(40)20(15-16-5-3-2-4-6-16)36-29(41)37-26-24(33)22(31)21(30)23(32)25(26)34/h2-10,17,20H,11-15H2,1H3,(H,35,39)(H2,36,37,41)/t20-/m1/s1
InChIKeyIZYCWWXBMUQJDQ-HXUWFJFHSA-N
MW590.55 g/mol
LogP5.00
Rot. Bonds8

About N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide

N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide (PubChem CID 46103296) has the molecular formula C29H27F5N4O4 and a molecular weight of 590.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
PubChem CID46103296
Molecular FormulaC29H27F5N4O4
Molecular Weight590.55 g/mol
Exact Mass590.20
IUPAC NameN-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)Nc3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C29H27F5N4O4/c1-42-19-9-7-18(8-10-19)35-27(39)17-11-13-38(14-12-17)28(40)20(15-16-5-3-2-4-6-16)36-29(41)37-26-24(33)22(31)21(30)23(32)25(26)34/h2-10,17,20H,11-15H2,1H3,(H,35,39)(H2,36,37,41)/t20-/m1/s1
InChIKeyIZYCWWXBMUQJDQ-HXUWFJFHSA-N
XLogP5.00
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.55
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40944603
1-(2-methylpropanoyl)-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 113008208
1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703100
1-(cyclobutanecarbonyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 113007524
1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxyphenyl)urea
CID 42697179
4-N-(4-methoxyphenyl)-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 46428723
1-(2-aminopropanoyl)-N-[1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 4964862
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
4-benzyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 121318821
tert-butyl N-[1-oxo-3-phenyl-1-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]propan-2-yl]carbamate
CID 55970167

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide (CID 46103296) is N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)Nc3c(F)c(F)c(F)c(F)c3F)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide?
The InChIKey is IZYCWWXBMUQJDQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H27F5N4O4/c1-42-19-9-7-18(8-10-19)35-27(39)17-11-13-38(14-12-17)28(40)20(15-16-5-3-2-4-6-16)36-29(41)37-26-24(33)22(31)21(30)23(32)25(26)34/h2-10,17,20H,11-15H2,1H3,(H,35,39)(H2,36,37,41)/t20-/m1/s1.
What are the key properties of N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide?
N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide has a molecular weight of 590.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-[(2R)-2-[(2,3,4,5,6-pentafluorophenyl)carbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 46103296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).