2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C22H22ClF2N3O3 — CID 166045409

IUPAC2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1([C@H](c2ccc(F)c(Cl)c2F)[C@H]2COc3ccccc3C2)C(=O)NCCN1C(N)=O
InChIInChI=1S/C22H22ClF2N3O3/c1-22(20(29)27-8-9-28(22)21(26)30)17(14-6-7-15(24)18(23)19(14)25)13-10-12-4-2-3-5-16(12)31-11-13/h2-7,13,17H,8-11H2,1H3,(H2,26,30)(H,27,29)/t13-,17+,22?/m1/s1
InChIKeyPMXKKTJZFZGDOW-IZWDLXNHSA-N
MW449.89 g/mol
LogP3.22
Rot. Bonds3

About 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166045409) has the molecular formula C22H22ClF2N3O3 and a molecular weight of 449.89 g/mol. Its IUPAC name is 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166045409
Molecular FormulaC22H22ClF2N3O3
Molecular Weight449.89 g/mol
Exact Mass449.13
IUPAC Name2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCC1([C@H](c2ccc(F)c(Cl)c2F)[C@H]2COc3ccccc3C2)C(=O)NCCN1C(N)=O
InChIInChI=1S/C22H22ClF2N3O3/c1-22(20(29)27-8-9-28(22)21(26)30)17(14-6-7-15(24)18(23)19(14)25)13-10-12-4-2-3-5-16(12)31-11-13/h2-7,13,17H,8-11H2,1H3,(H2,26,30)(H,27,29)/t13-,17+,22?/m1/s1
InChIKeyPMXKKTJZFZGDOW-IZWDLXNHSA-N
XLogP3.22
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166045409) is 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is CC1([C@H](c2ccc(F)c(Cl)c2F)[C@H]2COc3ccccc3C2)C(=O)NCCN1C(N)=O.
What is the InChIKey of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is PMXKKTJZFZGDOW-IZWDLXNHSA-N. The full InChI is InChI=1S/C22H22ClF2N3O3/c1-22(20(29)27-8-9-28(22)21(26)30)17(14-6-7-15(24)18(23)19(14)25)13-10-12-4-2-3-5-16(12)31-11-13/h2-7,13,17H,8-11H2,1H3,(H2,26,30)(H,27,29)/t13-,17+,22?/m1/s1.
What are the key properties of 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(3-chloro-2,4-difluorophenyl)-[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166045409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).