1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C26H23ClF2N2O3 — CID 123994505

IUPAC1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H23ClF2N2O3/c1-15(32)19-10-9-16(20-6-2-3-7-21(19)20)11-24(33)31-14-18(28)12-23(31)26(34)30-13-17-5-4-8-22(27)25(17)29/h2-10,18,23H,11-14H2,1H3,(H,30,34)
InChIKeyAYNDXBVEAOYAME-UHFFFAOYSA-N
MW484.93 g/mol
LogP4.63
Rot. Bonds6

About 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123994505) has the molecular formula C26H23ClF2N2O3 and a molecular weight of 484.93 g/mol. Its IUPAC name is 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123994505
Molecular FormulaC26H23ClF2N2O3
Molecular Weight484.93 g/mol
Exact Mass484.14
IUPAC Name1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1ccc(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C26H23ClF2N2O3/c1-15(32)19-10-9-16(20-6-2-3-7-21(19)20)11-24(33)31-14-18(28)12-23(31)26(34)30-13-17-5-4-8-22(27)25(17)29/h2-10,18,23H,11-14H2,1H3,(H,30,34)
InChIKeyAYNDXBVEAOYAME-UHFFFAOYSA-N
XLogP4.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.93
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[2-(3-acetylindol-1-yl)propanoyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118323454
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 144912516
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]boronic acid
CID 140686577
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118330253
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
(2S,4R)-1-[2-(3-acetyl-5-cyanoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 144911858
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-oxo-phenylphosphanium
CID 121447635
cyclopropyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]carbamate
CID 118330309
1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123402824
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 118322896
(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322376

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 123994505) is 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1ccc(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AYNDXBVEAOYAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N2O3/c1-15(32)19-10-9-16(20-6-2-3-7-21(19)20)11-24(33)31-14-18(28)12-23(31)26(34)30-13-17-5-4-8-22(27)25(17)29/h2-10,18,23H,11-14H2,1H3,(H,30,34).
What are the key properties of 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 484.93 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylnaphthalen-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123994505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).