N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide

C31H37F3N2O5 — CID 88954582

IUPACN-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN(C=O)C(=O)N(C)C(C)c1ccccc1
InChIInChI=1S/C31H37F3N2O5/c1-5-12-23-18-25-26(31(32,33)34)19-27(38)41-29(25)24(13-6-2)28(23)40-17-11-10-16-36(20-37)30(39)35(4)21(3)22-14-8-7-9-15-22/h7-9,14-15,18-21H,5-6,10-13,16-17H2,1-4H3
InChIKeyGISQPCCBZMQYII-UHFFFAOYSA-N
MW574.64 g/mol
LogP7.15
Rot. Bonds13

About N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide

N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide (PubChem CID 88954582) has the molecular formula C31H37F3N2O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide.

Molecular Properties

Compound NameN-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide
PubChem CID88954582
Molecular FormulaC31H37F3N2O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC NameN-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide
SMILESCCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN(C=O)C(=O)N(C)C(C)c1ccccc1
InChIInChI=1S/C31H37F3N2O5/c1-5-12-23-18-25-26(31(32,33)34)19-27(38)41-29(25)24(13-6-2)28(23)40-17-11-10-16-36(20-37)30(39)35(4)21(3)22-14-8-7-9-15-22/h7-9,14-15,18-21H,5-6,10-13,16-17H2,1-4H3
InChIKeyGISQPCCBZMQYII-UHFFFAOYSA-N
XLogP7.15
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?
The IUPAC name of N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide (CID 88954582) is N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide.
What is the SMILES notation for N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?
The canonical SMILES for N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide is CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN(C=O)C(=O)N(C)C(C)c1ccccc1.
What is the InChIKey of N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?
The InChIKey is GISQPCCBZMQYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O5/c1-5-12-23-18-25-26(31(32,33)34)19-27(38)41-29(25)24(13-6-2)28(23)40-17-11-10-16-36(20-37)30(39)35(4)21(3)22-14-8-7-9-15-22/h7-9,14-15,18-21H,5-6,10-13,16-17H2,1-4H3.
What are the key properties of N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide?
N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide has a molecular weight of 574.64 g/mol, XLogP of 7.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl(1-phenylethyl)carbamoyl]-N-[4-[2-oxo-6,8-dipropyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]formamide is sourced from PubChem (CID 88954582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).