N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide

C30H49FN2O3 — CID 143934700

IUPACN-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide
SMILESCCCCCC(CC)C(=O)CCCCC(=O)NC(Cc1ccc(OCCCC)cc1)N1CC[C@@H](F)C1
InChIInChI=1S/C30H49FN2O3/c1-4-7-9-12-25(6-3)28(34)13-10-11-14-30(35)32-29(33-20-19-26(31)23-33)22-24-15-17-27(18-16-24)36-21-8-5-2/h15-18,25-26,29H,4-14,19-23H2,1-3H3,(H,32,35)/t25?,26-,29?/m1/s1
InChIKeyLJIODSBOPAMVIR-QIFBUILRSA-N
MW504.73 g/mol
LogP6.63
Rot. Bonds19

About N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide

N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide (PubChem CID 143934700) has the molecular formula C30H49FN2O3 and a molecular weight of 504.73 g/mol. Its IUPAC name is N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide.

Molecular Properties

Compound NameN-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide
PubChem CID143934700
Molecular FormulaC30H49FN2O3
Molecular Weight504.73 g/mol
Exact Mass504.37
IUPAC NameN-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide
SMILESCCCCCC(CC)C(=O)CCCCC(=O)NC(Cc1ccc(OCCCC)cc1)N1CC[C@@H](F)C1
InChIInChI=1S/C30H49FN2O3/c1-4-7-9-12-25(6-3)28(34)13-10-11-14-30(35)32-29(33-20-19-26(31)23-33)22-24-15-17-27(18-16-24)36-21-8-5-2/h15-18,25-26,29H,4-14,19-23H2,1-3H3,(H,32,35)/t25?,26-,29?/m1/s1
InChIKeyLJIODSBOPAMVIR-QIFBUILRSA-N
XLogP6.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70273973
N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
CID 59530657
2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
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CID 175579262
5-ethylpentadecan-6-one
CID 114966402
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
(2R)-2-[11-[4-[(4-decylphenyl)diazenyl]phenoxy]undecanoylamino]pentanedioic acid
CID 102430344
[(3S)-4-[4-[(3,5-dimethylphenyl)methoxy]phenyl]-3-(hexadecanoylamino)-2-oxobutyl]-trihydroxyphosphanium
CID 91933701
N-(1,2-diphenylethyl)-3-(4-octoxyphenyl)propanamide
CID 67913687
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enyl]hexanamide
CID 70059025

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide?
The IUPAC name of N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide (CID 143934700) is N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide.
What is the SMILES notation for N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide?
The canonical SMILES for N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide is CCCCCC(CC)C(=O)CCCCC(=O)NC(Cc1ccc(OCCCC)cc1)N1CC[C@@H](F)C1.
What is the InChIKey of N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide?
The InChIKey is LJIODSBOPAMVIR-QIFBUILRSA-N. The full InChI is InChI=1S/C30H49FN2O3/c1-4-7-9-12-25(6-3)28(34)13-10-11-14-30(35)32-29(33-20-19-26(31)23-33)22-24-15-17-27(18-16-24)36-21-8-5-2/h15-18,25-26,29H,4-14,19-23H2,1-3H3,(H,32,35)/t25?,26-,29?/m1/s1.
What are the key properties of N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide?
N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide has a molecular weight of 504.73 g/mol, XLogP of 6.63, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide is sourced from PubChem (CID 143934700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).