prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate

C25H22F4N2O3 — CID 91098687

IUPACprop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate
SMILESC=C(C)OC(=O)NC(c1ccc(OC)cn1)C(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F4N2O3/c1-15(2)34-24(32)31-23(21-10-9-20(33-3)14-30-21)22(16-7-5-4-6-8-16)17-11-18(25(27,28)29)13-19(26)12-17/h4-14,22-23H,1H2,2-3H3,(H,31,32)
InChIKeyFBLYRJWNSLSGDN-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.38
Rot. Bonds7

About prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate

prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate (PubChem CID 91098687) has the molecular formula C25H22F4N2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate
PubChem CID91098687
Molecular FormulaC25H22F4N2O3
Molecular Weight474.45 g/mol
Exact Mass474.16
IUPAC Nameprop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate
SMILESC=C(C)OC(=O)NC(c1ccc(OC)cn1)C(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H22F4N2O3/c1-15(2)34-24(32)31-23(21-10-9-20(33-3)14-30-21)22(16-7-5-4-6-8-16)17-11-18(25(27,28)29)13-19(26)12-17/h4-14,22-23H,1H2,2-3H3,(H,31,32)
InChIKeyFBLYRJWNSLSGDN-UHFFFAOYSA-N
XLogP6.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate with MolForge

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Related Compounds

(2R)-3,3,3-trifluoro-N-[(2R)-2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-phenylpropanamide
CID 143689138
2-(5-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 153367928
N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3-difluorobutan-1-amine;2-prop-1-en-2-yloxypropane
CID 143473349
1-cyclopentyl-3-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]urea
CID 58921558
N-[2,2-bis(3-methoxyphenyl)-1-phenylethyl]acetamide
CID 11349353
2-chloro-4-methoxy-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]benzamide
CID 118497834
methyl 2-(3-fluorophenyl)-3-(4-methoxyphenoxy)propanoate
CID 117243479
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid
CID 167726699
N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene
CID 143473691
2-(4-methoxyphenyl)sulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 17475687
2-(5-methoxy-2-pyridinyl)propanoic acid
CID 82654412
(5-chloro-2-pyridinyl)-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamic acid
CID 69123981

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate (CID 91098687) is prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate is C=C(C)OC(=O)NC(c1ccc(OC)cn1)C(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate?
The InChIKey is FBLYRJWNSLSGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O3/c1-15(2)34-24(32)31-23(21-10-9-20(33-3)14-30-21)22(16-7-5-4-6-8-16)17-11-18(25(27,28)29)13-19(26)12-17/h4-14,22-23H,1H2,2-3H3,(H,31,32).
What are the key properties of prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate?
prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate has a molecular weight of 474.45 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methoxy-2-pyridinyl)-2-phenylethyl]carbamate is sourced from PubChem (CID 91098687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).