2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide

C29H24F5NO2 — CID 142214069

IUPAC2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide
SMILESCCCCc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C29H24F5NO2/c1-3-4-8-18-13-14-19(37-28-26(33)24(31)23(30)25(32)27(28)34)15-22(18)29(36)35-16(2)20-12-7-10-17-9-5-6-11-21(17)20/h5-7,9-16H,3-4,8H2,1-2H3,(H,35,36)/t16-/m1/s1
InChIKeyXUJAMLBWXAPFSW-MRXNPFEDSA-N
MW513.51 g/mol
LogP8.16
Rot. Bonds8

About 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide

2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide (PubChem CID 142214069) has the molecular formula C29H24F5NO2 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide.

Molecular Properties

Compound Name2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide
PubChem CID142214069
Molecular FormulaC29H24F5NO2
Molecular Weight513.51 g/mol
Exact Mass513.17
IUPAC Name2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide
SMILESCCCCc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C29H24F5NO2/c1-3-4-8-18-13-14-19(37-28-26(33)24(31)23(30)25(32)27(28)34)15-22(18)29(36)35-16(2)20-12-7-10-17-9-5-6-11-21(17)20/h5-7,9-16H,3-4,8H2,1-2H3,(H,35,36)/t16-/m1/s1
InChIKeyXUJAMLBWXAPFSW-MRXNPFEDSA-N
XLogP8.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
CID 10480853
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 125470407
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
4-[4-(3-cyanoanilino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
CID 10344965
4-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
CID 10391122
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
CID 853685
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
2-amino-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 131858457
2-ethylsulfanyl-N-(1-naphthalen-1-ylethyl)benzamide
CID 24624533

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide?
The IUPAC name of 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide (CID 142214069) is 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide.
What is the SMILES notation for 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide?
The canonical SMILES for 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide is CCCCc1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1C(=O)N[C@H](C)c1cccc2ccccc12.
What is the InChIKey of 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide?
The InChIKey is XUJAMLBWXAPFSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H24F5NO2/c1-3-4-8-18-13-14-19(37-28-26(33)24(31)23(30)25(32)27(28)34)15-22(18)29(36)35-16(2)20-12-7-10-17-9-5-6-11-21(17)20/h5-7,9-16H,3-4,8H2,1-2H3,(H,35,36)/t16-/m1/s1.
What are the key properties of 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide?
2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide has a molecular weight of 513.51 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide is sourced from PubChem (CID 142214069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).