N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C34H33F3N4O4 — CID 58522876

IUPACN-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C34H33F3N4O4/c35-34(36,37)31-15-18-38-33(40-31)41-19-16-26(17-20-41)32(43)39-29(23-44-22-25-7-3-1-4-8-25)30(42)21-24-11-13-28(14-12-24)45-27-9-5-2-6-10-27/h1-15,18,26,29H,16-17,19-23H2,(H,39,43)
InChIKeyJQJRFFQHPPFDQI-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.02
Rot. Bonds12

About N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 58522876) has the molecular formula C34H33F3N4O4 and a molecular weight of 618.66 g/mol. Its IUPAC name is N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID58522876
Molecular FormulaC34H33F3N4O4
Molecular Weight618.66 g/mol
Exact Mass618.25
IUPAC NameN-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C34H33F3N4O4/c35-34(36,37)31-15-18-38-33(40-31)41-19-16-26(17-20-41)32(43)39-29(23-44-22-25-7-3-1-4-8-25)30(42)21-24-11-13-28(14-12-24)45-27-9-5-2-6-10-27/h1-15,18,26,29H,16-17,19-23H2,(H,39,43)
InChIKeyJQJRFFQHPPFDQI-UHFFFAOYSA-N
XLogP6.02
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127041806
CID 25115429
CID 25115429
N-(2-aminophenyl)-4-((4-(4-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570931
N-(2-aminophenyl)-4-((4-(3-(2-morpholinoethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570973
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
2-(3-methoxyphenyl)-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 2796256
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44528014
N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 145958727
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 86271498
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenoxyphenyl)ethanone
CID 119098982
US20230303513, Example 1
CID 166976033
US20230303513, Example 108
CID 168072601

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 58522876) is N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is O=C(NC(COCc1ccccc1)C(=O)Cc1ccc(Oc2ccccc2)cc1)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is JQJRFFQHPPFDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c35-34(36,37)31-15-18-38-33(40-31)41-19-16-26(17-20-41)32(43)39-29(23-44-22-25-7-3-1-4-8-25)30(42)21-24-11-13-28(14-12-24)45-27-9-5-2-6-10-27/h1-15,18,26,29H,16-17,19-23H2,(H,39,43).
What are the key properties of N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 58522876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).