tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

C24H28F3N3O5 — CID 55971000

IUPACtert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCOc1ccc(C(CC(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)NC(C)=O)cc1
InChIInChI=1S/C24H28F3N3O5/c1-14(31)28-19(15-6-9-17(34-5)10-7-15)13-21(32)29-20-12-16(24(25,26)27)8-11-18(20)30-22(33)35-23(2,3)4/h6-12,19H,13H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyGCSIZLXVKXNOJZ-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 55971000) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID55971000
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Nametert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCOc1ccc(C(CC(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)NC(C)=O)cc1
InChIInChI=1S/C24H28F3N3O5/c1-14(31)28-19(15-6-9-17(34-5)10-7-15)13-21(32)29-20-12-16(24(25,26)27)8-11-18(20)30-22(33)35-23(2,3)4/h6-12,19H,13H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyGCSIZLXVKXNOJZ-UHFFFAOYSA-N
XLogP5.27
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-3-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46689046
3-acetamido-3-(4-methoxyphenyl)-N-[2-(trifluoromethylsulfanyl)phenyl]propanamide
CID 78878766
3-acetamido-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(4-methoxyphenyl)propanamide
CID 134027323
(3R)-3-acetamido-N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 26918034
3-acetamido-N-(2-ethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 17436555
3-acetamido-3-(4-methoxyphenyl)-N-(2-propan-2-ylphenyl)propanamide
CID 17436814
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
3-acetamido-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 78805825
3-acetamido-N-(2-fluoro-5-nitrophenyl)-3-(4-methoxyphenyl)propanamide
CID 78806001
(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 29418139
(3S)-3-acetamido-3-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26700777
3-acetamido-3-(4-chlorophenyl)-N-(4-methoxyphenyl)propanamide
CID 46689011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate (CID 55971000) is tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is COc1ccc(C(CC(=O)Nc2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)NC(C)=O)cc1.
What is the InChIKey of tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is GCSIZLXVKXNOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O5/c1-14(31)28-19(15-6-9-17(34-5)10-7-15)13-21(32)29-20-12-16(24(25,26)27)8-11-18(20)30-22(33)35-23(2,3)4/h6-12,19H,13H2,1-5H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 495.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 55971000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).