(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide

C23H31FN2O — CID 7356708

IUPAC(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
SMILESC=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@@H](CC)CCCC
InChIInChI=1S/C23H31FN2O/c1-4-7-11-20(6-3)23(27)26(14-5-2)18-22-13-9-15-25(22)17-19-10-8-12-21(24)16-19/h5,8-10,12-13,15-16,20H,2,4,6-7,11,14,17-18H2,1,3H3/t20-/m0/s1
InChIKeyDDPOLAPSSQDNKC-FQEVSTJZSA-N
MW370.51 g/mol
LogP5.41
Rot. Bonds11

About (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide

(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide (PubChem CID 7356708) has the molecular formula C23H31FN2O and a molecular weight of 370.51 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide.

Molecular Properties

Compound Name(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
PubChem CID7356708
Molecular FormulaC23H31FN2O
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Name(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
SMILESC=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@@H](CC)CCCC
InChIInChI=1S/C23H31FN2O/c1-4-7-11-20(6-3)23(27)26(14-5-2)18-22-13-9-15-25(22)17-19-10-8-12-21(24)16-19/h5,8-10,12-13,15-16,20H,2,4,6-7,11,14,17-18H2,1,3H3/t20-/m0/s1
InChIKeyDDPOLAPSSQDNKC-FQEVSTJZSA-N
XLogP5.41
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-prop-2-enylpropanamide
CID 810411
(2R)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 7330712
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 4527418
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 3428555
N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 42762987
(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
CID 7260978
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
CID 3442651
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 5123354
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3641435
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide
CID 4042735
2,2-dichloro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylacetamide
CID 42663140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide?
The IUPAC name of (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide (CID 7356708) is (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide.
What is the SMILES notation for (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide?
The canonical SMILES for (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide is C=CCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@@H](CC)CCCC.
What is the InChIKey of (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide?
The InChIKey is DDPOLAPSSQDNKC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31FN2O/c1-4-7-11-20(6-3)23(27)26(14-5-2)18-22-13-9-15-25(22)17-19-10-8-12-21(24)16-19/h5,8-10,12-13,15-16,20H,2,4,6-7,11,14,17-18H2,1,3H3/t20-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide?
(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide has a molecular weight of 370.51 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide is sourced from PubChem (CID 7356708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).