tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate

C29H28F3N3O5 — CID 86589371

IUPACtert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)nc2)c1
InChIInChI=1S/C29H28F3N3O5/c1-28(2,3)40-27(38)35-23-12-10-21(39-29(30,31)32)14-24(23)34-26(37)15-25(36)19-6-4-5-18(13-19)20-9-11-22(33-16-20)17-7-8-17/h4-6,9-14,16-17H,7-8,15H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyVSPBXUXRSIFCHR-UHFFFAOYSA-N
MW555.55 g/mol
LogP7.08
Rot. Bonds8

About tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 86589371) has the molecular formula C29H28F3N3O5 and a molecular weight of 555.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
PubChem CID86589371
Molecular FormulaC29H28F3N3O5
Molecular Weight555.55 g/mol
Exact Mass555.20
IUPAC Nametert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)nc2)c1
InChIInChI=1S/C29H28F3N3O5/c1-28(2,3)40-27(38)35-23-12-10-21(39-29(30,31)32)14-24(23)34-26(37)15-25(36)19-6-4-5-18(13-19)20-9-11-22(33-16-20)17-7-8-17/h4-6,9-14,16-17H,7-8,15H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyVSPBXUXRSIFCHR-UHFFFAOYSA-N
XLogP7.08
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate
CID 86589328
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[2-[[3-[3-(5-cyclopropyl-2-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 87855350
tert-butyl N-[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589449
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
[5-(cyclopropylmethoxy)-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317475
tert-butyl N-[5-ethoxy-2-[[3-[3-(6-ethyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589356
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86589345
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
tert-butyl 3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoate
CID 69486835
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate
CID 86589489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate (CID 86589371) is tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2ccc(C3CC3)nc2)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is VSPBXUXRSIFCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5/c1-28(2,3)40-27(38)35-23-12-10-21(39-29(30,31)32)14-24(23)34-26(37)15-25(36)19-6-4-5-18(13-19)20-9-11-22(33-16-20)17-7-8-17/h4-6,9-14,16-17H,7-8,15H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 555.55 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 86589371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).