N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide

C35H38FN3O2 — CID 89004372

IUPACN-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide
SMILESC=C1CC[C@H](CC(NC(=O)CCc2cccc(O)c2)c2ccccc2)[C@@]1(C)Cc1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C35H38FN3O2/c1-24-12-14-29(35(24,3)22-28-23-37-39(25(28)2)31-17-15-30(36)16-18-31)21-33(27-9-5-4-6-10-27)38-34(41)19-13-26-8-7-11-32(40)20-26/h4-11,15-18,20,23,29,33,40H,1,12-14,19,21-22H2,2-3H3,(H,38,41)/t29-,33?,35+/m1/s1
InChIKeyBMHOQSCRABQZIN-OZXJENOHSA-N
MW551.71 g/mol
LogP7.42
Rot. Bonds10

About N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide

N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide (PubChem CID 89004372) has the molecular formula C35H38FN3O2 and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide
PubChem CID89004372
Molecular FormulaC35H38FN3O2
Molecular Weight551.71 g/mol
Exact Mass551.29
IUPAC NameN-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide
SMILESC=C1CC[C@H](CC(NC(=O)CCc2cccc(O)c2)c2ccccc2)[C@@]1(C)Cc1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C35H38FN3O2/c1-24-12-14-29(35(24,3)22-28-23-37-39(25(28)2)31-17-15-30(36)16-18-31)21-33(27-9-5-4-6-10-27)38-34(41)19-13-26-8-7-11-32(40)20-26/h4-11,15-18,20,23,29,33,40H,1,12-14,19,21-22H2,2-3H3,(H,38,41)/t29-,33?,35+/m1/s1
InChIKeyBMHOQSCRABQZIN-OZXJENOHSA-N
XLogP7.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide?
The IUPAC name of N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide (CID 89004372) is N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide?
The canonical SMILES for N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide is C=C1CC[C@H](CC(NC(=O)CCc2cccc(O)c2)c2ccccc2)[C@@]1(C)Cc1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide?
The InChIKey is BMHOQSCRABQZIN-OZXJENOHSA-N. The full InChI is InChI=1S/C35H38FN3O2/c1-24-12-14-29(35(24,3)22-28-23-37-39(25(28)2)31-17-15-30(36)16-18-31)21-33(27-9-5-4-6-10-27)38-34(41)19-13-26-8-7-11-32(40)20-26/h4-11,15-18,20,23,29,33,40H,1,12-14,19,21-22H2,2-3H3,(H,38,41)/t29-,33?,35+/m1/s1.
What are the key properties of N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide?
N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide has a molecular weight of 551.71 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methyl-3-methylidenecyclopentyl]-1-phenylethyl]-3-(3-hydroxyphenyl)propanamide is sourced from PubChem (CID 89004372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).