ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C25H33F3N2O2 — CID 143739501

IUPACethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC.COC(=O)NC(CCN1CCCC(c2ccccc2)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H27F3N2O2.C2H6/c1-30-23(29)27-19(12-18-13-21(25)22(26)14-20(18)24)9-11-28-10-5-8-17(15-28)16-6-3-2-4-7-16;1-2/h2-4,6-7,13-14,17,19H,5,8-12,15H2,1H3,(H,27,29);1-2H3
InChIKeyLXLYGDIGNIKHME-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.67
Rot. Bonds7

About ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 143739501) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID143739501
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Nameethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC.COC(=O)NC(CCN1CCCC(c2ccccc2)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H27F3N2O2.C2H6/c1-30-23(29)27-19(12-18-13-21(25)22(26)14-20(18)24)9-11-28-10-5-8-17(15-28)16-6-3-2-4-7-16;1-2/h2-4,6-7,13-14,17,19H,5,8-12,15H2,1H3,(H,27,29);1-2H3
InChIKeyLXLYGDIGNIKHME-UHFFFAOYSA-N
XLogP5.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[3-(3-methoxyphenyl)piperidin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 24994617
4-(3-phenylpiperidin-1-yl)butanoic acid
CID 156599277
3-phenyl-1-propylpiperidine
CID 12937946
N-methoxy-1-phenyl-3-(3-phenylpiperidin-1-yl)propan-1-imine
CID 72815918
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 123167675
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
2-methylsulfonyl-N-[2-[(3R)-3-phenylpiperidin-1-yl]ethyl]acetamide
CID 95230194
CID 156858277
CID 156858277
2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
CID 77085424
N-pentan-3-yl-3-phenylazepane-1-carboxamide
CID 121146230
tert-butyl N-[4-oxo-4-[5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123286775
prop-1-en-2-yl N-[(2R)-4-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89300616

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 143739501) is ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC.COC(=O)NC(CCN1CCCC(c2ccccc2)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is LXLYGDIGNIKHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2.C2H6/c1-30-23(29)27-19(12-18-13-21(25)22(26)14-20(18)24)9-11-28-10-5-8-17(15-28)16-6-3-2-4-7-16;1-2/h2-4,6-7,13-14,17,19H,5,8-12,15H2,1H3,(H,27,29);1-2H3.
What are the key properties of ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 450.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[4-(3-phenylpiperidin-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 143739501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).