[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate

C31H24F8N2O3 — CID 159108230

IUPAC[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc([C@@](Cc2ccccc2)(NC(O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C31H24F8N2O3/c1-40-28(43)44-26-16-20(10-11-25(26)33)29(17-18-6-3-2-4-7-18,22-13-23(31(37,38)39)15-24(32)14-22)41-27(42)19-8-5-9-21(12-19)30(34,35)36/h2-16,27,41-42H,17H2,1H3,(H,40,43)/t27?,29-/m1/s1
InChIKeyKEDSOSVYXAQRSM-ZBAATNBSSA-N
MW624.53 g/mol
LogP7.49
Rot. Bonds8

About [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate

[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate (PubChem CID 159108230) has the molecular formula C31H24F8N2O3 and a molecular weight of 624.53 g/mol. Its IUPAC name is [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate
PubChem CID159108230
Molecular FormulaC31H24F8N2O3
Molecular Weight624.53 g/mol
Exact Mass624.17
IUPAC Name[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc([C@@](Cc2ccccc2)(NC(O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C31H24F8N2O3/c1-40-28(43)44-26-16-20(10-11-25(26)33)29(17-18-6-3-2-4-7-18,22-13-23(31(37,38)39)15-24(32)14-22)41-27(42)19-8-5-9-21(12-19)30(34,35)36/h2-16,27,41-42H,17H2,1H3,(H,40,43)/t27?,29-/m1/s1
InChIKeyKEDSOSVYXAQRSM-ZBAATNBSSA-N
XLogP7.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 59459541
N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 140633363
N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 71128017
[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[[3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]-propan-2-ylcarbamic acid
CID 87152367
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316
(2S)-4,4-difluoro-1-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrrolidine-1,2-dicarboxamide
CID 89019107
N-[1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 66791452
4-[5-[(1R)-1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-fluorophenoxy]butanoic acid
CID 59459180
(2R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3,3-trifluoro-2-methoxypropan-1-amine
CID 127053012
2,2-dimethyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 59459518
2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920721
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate?
The IUPAC name of [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate (CID 159108230) is [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate?
The canonical SMILES for [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cc([C@@](Cc2ccccc2)(NC(O)c2cccc(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate?
The InChIKey is KEDSOSVYXAQRSM-ZBAATNBSSA-N. The full InChI is InChI=1S/C31H24F8N2O3/c1-40-28(43)44-26-16-20(10-11-25(26)33)29(17-18-6-3-2-4-7-18,22-13-23(31(37,38)39)15-24(32)14-22)41-27(42)19-8-5-9-21(12-19)30(34,35)36/h2-16,27,41-42H,17H2,1H3,(H,40,43)/t27?,29-/m1/s1.
What are the key properties of [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate?
[2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate has a molecular weight of 624.53 g/mol, XLogP of 7.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[[hydroxy-[3-(trifluoromethyl)phenyl]methyl]amino]-2-phenylethyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 159108230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).