hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate

C30H34F3N5O4 — CID 72712446

IUPAChex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate
SMILESC#CCCCCOC(=O)NCCCCCN(CCc1ccccc1)C(=O)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C30H34F3N5O4/c1-2-3-4-11-22-41-28(39)34-19-9-6-10-20-37(21-18-24-12-7-5-8-13-24)29(40)38-23-27(35-36-38)25-14-16-26(17-15-25)42-30(31,32)33/h1,5,7-8,12-17,23H,3-4,6,9-11,18-22H2,(H,34,39)
InChIKeyYRLBQOHVRIDZMB-UHFFFAOYSA-N
MW585.63 g/mol
LogP6.06
Rot. Bonds15

About hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate

hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate (PubChem CID 72712446) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate.

Molecular Properties

Compound Namehex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate
PubChem CID72712446
Molecular FormulaC30H34F3N5O4
Molecular Weight585.63 g/mol
Exact Mass585.26
IUPAC Namehex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate
SMILESC#CCCCCOC(=O)NCCCCCN(CCc1ccccc1)C(=O)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C30H34F3N5O4/c1-2-3-4-11-22-41-28(39)34-19-9-6-10-20-37(21-18-24-12-7-5-8-13-24)29(40)38-23-27(35-36-38)25-14-16-26(17-15-25)42-30(31,32)33/h1,5,7-8,12-17,23H,3-4,6,9-11,18-22H2,(H,34,39)
InChIKeyYRLBQOHVRIDZMB-UHFFFAOYSA-N
XLogP6.06
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate?
The IUPAC name of hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate (CID 72712446) is hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate.
What is the SMILES notation for hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate?
The canonical SMILES for hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate is C#CCCCCOC(=O)NCCCCCN(CCc1ccccc1)C(=O)n1cc(-c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate?
The InChIKey is YRLBQOHVRIDZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-2-3-4-11-22-41-28(39)34-19-9-6-10-20-37(21-18-24-12-7-5-8-13-24)29(40)38-23-27(35-36-38)25-14-16-26(17-15-25)42-30(31,32)33/h1,5,7-8,12-17,23H,3-4,6,9-11,18-22H2,(H,34,39).
What are the key properties of hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate?
hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate has a molecular weight of 585.63 g/mol, XLogP of 6.06, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl N-[5-[2-phenylethyl-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]amino]pentyl]carbamate is sourced from PubChem (CID 72712446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).