N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide

C32H34FN3O3 — CID 147743921

IUPACN-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCN1CCN(C(=O)[C@H](CCC[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1=O
InChIInChI=1S/C32H34FN3O3/c1-35-18-19-36(21-30(35)37)32(39)29(9-5-8-26-20-28(26)24-14-16-27(33)17-15-24)34-31(38)25-12-10-23(11-13-25)22-6-3-2-4-7-22/h2-4,6-7,10-17,26,28-29H,5,8-9,18-21H2,1H3,(H,34,38)/t26-,28+,29+/m1/s1
InChIKeyHAWLJSUHBOJPOY-FGUUHEIUSA-N
MW527.64 g/mol
LogP4.87
Rot. Bonds9

About N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide

N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide (PubChem CID 147743921) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
PubChem CID147743921
Molecular FormulaC32H34FN3O3
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC NameN-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
SMILESCN1CCN(C(=O)[C@H](CCC[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1=O
InChIInChI=1S/C32H34FN3O3/c1-35-18-19-36(21-30(35)37)32(39)29(9-5-8-26-20-28(26)24-14-16-27(33)17-15-24)34-31(38)25-12-10-23(11-13-25)22-6-3-2-4-7-22/h2-4,6-7,10-17,26,28-29H,5,8-9,18-21H2,1H3,(H,34,38)/t26-,28+,29+/m1/s1
InChIKeyHAWLJSUHBOJPOY-FGUUHEIUSA-N
XLogP4.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide (CID 147743921) is N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide is CN1CCN(C(=O)[C@H](CCC[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1=O.
What is the InChIKey of N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
The InChIKey is HAWLJSUHBOJPOY-FGUUHEIUSA-N. The full InChI is InChI=1S/C32H34FN3O3/c1-35-18-19-36(21-30(35)37)32(39)29(9-5-8-26-20-28(26)24-14-16-27(33)17-15-24)34-31(38)25-12-10-23(11-13-25)22-6-3-2-4-7-22/h2-4,6-7,10-17,26,28-29H,5,8-9,18-21H2,1H3,(H,34,38)/t26-,28+,29+/m1/s1.
What are the key properties of N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide?
N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide has a molecular weight of 527.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 147743921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).