N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide

C30H31FN2O — CID 3442651

IUPACN-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31FN2O/c1-2-3-19-33(23-28-18-11-20-32(28)22-24-12-10-17-27(31)21-24)30(34)29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-18,20-21,29H,2-3,19,22-23H2,1H3
InChIKeyXHKUAOPVVFUOTN-UHFFFAOYSA-N
MW454.59 g/mol
LogP6.64
Rot. Bonds10

About N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide

N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide (PubChem CID 3442651) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
PubChem CID3442651
Molecular FormulaC30H31FN2O
Molecular Weight454.59 g/mol
Exact Mass454.24
IUPAC NameN-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31FN2O/c1-2-3-19-33(23-28-18-11-20-32(28)22-24-12-10-17-27(31)21-24)30(34)29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-18,20-21,29H,2-3,19,22-23H2,1H3
InChIKeyXHKUAOPVVFUOTN-UHFFFAOYSA-N
XLogP6.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
CID 7260978
(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide
CID 7351370
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 3428555
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5145929
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylacetamide
CID 42764320
(2R)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 7330712
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]thiophene-2-carboxamide
CID 4541066

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide?
The IUPAC name of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide (CID 3442651) is N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide?
The canonical SMILES for N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide is CCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide?
The InChIKey is XHKUAOPVVFUOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O/c1-2-3-19-33(23-28-18-11-20-32(28)22-24-12-10-17-27(31)21-24)30(34)29(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-18,20-21,29H,2-3,19,22-23H2,1H3.
What are the key properties of N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide?
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide has a molecular weight of 454.59 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 3442651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).