prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate

C24H29F3N2O3 — CID 89386831

IUPACprop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
SMILESC=C(C)OC(=O)N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C2CCC2)C1
InChIInChI=1S/C24H29F3N2O3/c1-15(2)32-22(31)28-20-8-10-23(13-20,18-4-3-5-18)21(30)29-11-9-16-6-7-19(24(25,26)27)12-17(16)14-29/h6-7,12,18,20H,1,3-5,8-11,13-14H2,2H3,(H,28,31)/t20-,23+/m1/s1
InChIKeyKNOOLEOQNUTCGQ-OFNKIYASSA-N
MW450.50 g/mol
LogP5.19
Rot. Bonds4

About prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate

prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate (PubChem CID 89386831) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
PubChem CID89386831
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Nameprop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
SMILESC=C(C)OC(=O)N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C2CCC2)C1
InChIInChI=1S/C24H29F3N2O3/c1-15(2)32-22(31)28-20-8-10-23(13-20,18-4-3-5-18)21(30)29-11-9-16-6-7-19(24(25,26)27)12-17(16)14-29/h6-7,12,18,20H,1,3-5,8-11,13-14H2,2H3,(H,28,31)/t20-,23+/m1/s1
InChIKeyKNOOLEOQNUTCGQ-OFNKIYASSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate (CID 89386831) is prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate is C=C(C)OC(=O)N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C2CCC2)C1.
What is the InChIKey of prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate?
The InChIKey is KNOOLEOQNUTCGQ-OFNKIYASSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-15(2)32-22(31)28-20-8-10-23(13-20,18-4-3-5-18)21(30)29-11-9-16-6-7-19(24(25,26)27)12-17(16)14-29/h6-7,12,18,20H,1,3-5,8-11,13-14H2,2H3,(H,28,31)/t20-,23+/m1/s1.
What are the key properties of prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate?
prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate has a molecular weight of 450.50 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(1R,3S)-3-cyclobutyl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 89386831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).