(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate

C34H31F3N6O3 — CID 59425559

IUPAC(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate
SMILESN#Cc1c(-c2ccc(NC(=O)OC(c3ccccc3)C(F)(F)F)cc2)n(C2CCC2)c2cc(OCCCCn3cncn3)ccc12
InChIInChI=1S/C34H31F3N6O3/c35-34(36,37)32(24-7-2-1-3-8-24)46-33(44)41-25-13-11-23(12-14-25)31-29(20-38)28-16-15-27(19-30(28)43(31)26-9-6-10-26)45-18-5-4-17-42-22-39-21-40-42/h1-3,7-8,11-16,19,21-22,26,32H,4-6,9-10,17-18H2,(H,41,44)
InChIKeyCLYVFJPPNDMYHH-UHFFFAOYSA-N
MW628.66 g/mol
LogP8.21
Rot. Bonds11

About (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate

(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate (PubChem CID 59425559) has the molecular formula C34H31F3N6O3 and a molecular weight of 628.66 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate
PubChem CID59425559
Molecular FormulaC34H31F3N6O3
Molecular Weight628.66 g/mol
Exact Mass628.24
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate
SMILESN#Cc1c(-c2ccc(NC(=O)OC(c3ccccc3)C(F)(F)F)cc2)n(C2CCC2)c2cc(OCCCCn3cncn3)ccc12
InChIInChI=1S/C34H31F3N6O3/c35-34(36,37)32(24-7-2-1-3-8-24)46-33(44)41-25-13-11-23(12-14-25)31-29(20-38)28-16-15-27(19-30(28)43(31)26-9-6-10-26)45-18-5-4-17-42-22-39-21-40-42/h1-3,7-8,11-16,19,21-22,26,32H,4-6,9-10,17-18H2,(H,41,44)
InChIKeyCLYVFJPPNDMYHH-UHFFFAOYSA-N
XLogP8.21
TPSA106.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate (CID 59425559) is (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate is N#Cc1c(-c2ccc(NC(=O)OC(c3ccccc3)C(F)(F)F)cc2)n(C2CCC2)c2cc(OCCCCn3cncn3)ccc12.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
The InChIKey is CLYVFJPPNDMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O3/c35-34(36,37)32(24-7-2-1-3-8-24)46-33(44)41-25-13-11-23(12-14-25)31-29(20-38)28-16-15-27(19-30(28)43(31)26-9-6-10-26)45-18-5-4-17-42-22-39-21-40-42/h1-3,7-8,11-16,19,21-22,26,32H,4-6,9-10,17-18H2,(H,41,44).
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate?
(2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 628.66 g/mol, XLogP of 8.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) N-[4-[3-cyano-1-cyclobutyl-6-[4-(1,2,4-triazol-1-yl)butoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).