[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate

C26H32F3N3O4 — CID 140513976

IUPAC[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)NCCO)CCN1C(=O)NCC(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H32F3N3O4/c1-16(9-18-11-20(28)13-21(29)12-18)15-31-25(34)32-7-5-22(36-26(35)30-6-8-33)14-24(32)23-4-3-19(27)10-17(23)2/h3-4,10-13,16,22,24,33H,5-9,14-15H2,1-2H3,(H,30,35)(H,31,34)/t16?,22-,24+/m0/s1
InChIKeyVUVNRQKBEPERRP-XWOBEDNTSA-N
MW507.55 g/mol
LogP4.22
Rot. Bonds8

About [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate

[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 140513976) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
PubChem CID140513976
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)NCCO)CCN1C(=O)NCC(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H32F3N3O4/c1-16(9-18-11-20(28)13-21(29)12-18)15-31-25(34)32-7-5-22(36-26(35)30-6-8-33)14-24(32)23-4-3-19(27)10-17(23)2/h3-4,10-13,16,22,24,33H,5-9,14-15H2,1-2H3,(H,30,35)(H,31,34)/t16?,22-,24+/m0/s1
InChIKeyVUVNRQKBEPERRP-XWOBEDNTSA-N
XLogP4.22
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate
CID 24771481
[1-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 69463727
ethyl N-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 142832633
[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 154454349
2-(4-fluoro-2-methylphenyl)-4-[[(3S)-3-hydroxybutanoyl]amino]piperidine-1-carboxamide
CID 69462337
[2-(4-fluoro-2-methylphenyl)-3-(oxomethylidene)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 141079035
[1-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-methylsulfanylethyl)carbamate
CID 142832613
(2S)-N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
CID 87610808
2-[4-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]cyclohexyl]acetic acid
CID 135353817
[(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate
CID 24771587
(2R,4S)-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878588
(2R)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-oxopiperidine-1-carboxamide
CID 150459355

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate (CID 140513976) is [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate is Cc1cc(F)ccc1[C@H]1C[C@@H](OC(=O)NCCO)CCN1C(=O)NCC(C)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is VUVNRQKBEPERRP-XWOBEDNTSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-16(9-18-11-20(28)13-21(29)12-18)15-31-25(34)32-7-5-22(36-26(35)30-6-8-33)14-24(32)23-4-3-19(27)10-17(23)2/h3-4,10-13,16,22,24,33H,5-9,14-15H2,1-2H3,(H,30,35)(H,31,34)/t16?,22-,24+/m0/s1.
What are the key properties of [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate?
[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 507.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 140513976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).