4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C30H32F2N2O3 — CID 165140476

IUPAC4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C30H32F2N2O3/c1-19(2)21-10-12-23(13-11-21)29(22-7-5-4-6-8-22)33-30(36)26-17-24(31)18-34(26)28(35)16-20-9-14-27(37-3)25(32)15-20/h4-15,19,24,26,29H,16-18H2,1-3H3,(H,33,36)
InChIKeyVBBUPVNWDXJRSV-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.34
Rot. Bonds8

About 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140476) has the molecular formula C30H32F2N2O3 and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140476
Molecular FormulaC30H32F2N2O3
Molecular Weight506.59 g/mol
Exact Mass506.24
IUPAC Name4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C(C)C)cc2)cc1F
InChIInChI=1S/C30H32F2N2O3/c1-19(2)21-10-12-23(13-11-21)29(22-7-5-4-6-8-22)33-30(36)26-17-24(31)18-34(26)28(35)16-20-9-14-27(37-3)25(32)15-20/h4-15,19,24,26,29H,16-18H2,1-3H3,(H,33,36)
InChIKeyVBBUPVNWDXJRSV-UHFFFAOYSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140507
(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140492
1-(2-cyanoacetyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139942
1-[2-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138658
(2S,4R)-4-fluoro-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138373
(2S,4R)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140363
4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide
CID 165138479
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140346
4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139018
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2-methylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139190
(2S,4R)-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139894
4-fluoro-1-(2-imidazol-1-ylacetyl)-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139092

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140476) is 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C(C)C)cc2)cc1F.
What is the InChIKey of 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VBBUPVNWDXJRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O3/c1-19(2)21-10-12-23(13-11-21)29(22-7-5-4-6-8-22)33-30(36)26-17-24(31)18-34(26)28(35)16-20-9-14-27(37-3)25(32)15-20/h4-15,19,24,26,29H,16-18H2,1-3H3,(H,33,36).
What are the key properties of 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).