3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

C30H38Cl2F2N4O2 — CID 127054322

IUPAC3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCCC(F)(F)C2)C1=O)c1ccccc1
InChIInChI=1S/C30H38Cl2F2N4O2/c1-2-21(22-7-4-3-5-8-22)19-38-16-11-24(18-35-28(39)23-9-10-25(31)26(32)17-23)36-27(29(38)40)12-15-37-14-6-13-30(33,34)20-37/h3-5,7-10,17,21,24,27,36H,2,6,11-16,18-20H2,1H3,(H,35,39)/t21-,24-,27-/m1/s1
InChIKeyGEVMYKVUQGAFIN-GNMGOMLTSA-N
MW595.56 g/mol
LogP5.60
Rot. Bonds10

About 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 127054322) has the molecular formula C30H38Cl2F2N4O2 and a molecular weight of 595.56 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID127054322
Molecular FormulaC30H38Cl2F2N4O2
Molecular Weight595.56 g/mol
Exact Mass594.23
IUPAC Name3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCCC(F)(F)C2)C1=O)c1ccccc1
InChIInChI=1S/C30H38Cl2F2N4O2/c1-2-21(22-7-4-3-5-8-22)19-38-16-11-24(18-35-28(39)23-9-10-25(31)26(32)17-23)36-27(29(38)40)12-15-37-14-6-13-30(33,34)20-37/h3-5,7-10,17,21,24,27,36H,2,6,11-16,18-20H2,1H3,(H,35,39)/t21-,24-,27-/m1/s1
InChIKeyGEVMYKVUQGAFIN-GNMGOMLTSA-N
XLogP5.60
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide with MolForge

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Related Compounds

Saredutant
CID 104974
Dnk 333
CID 9939040
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 9850582
ZM-274773
CID 9871234
N-[(E)-1-(4-Chloro-benzyl)-3-(2-oxo-azepan-3-ylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 10077113
N-[(E)-(R)-1-(4-Chloro-benzyl)-3-((R)-2-oxo-azepan-3-ylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 10099939
N-[(E,2S)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 11734825
2-(1-Benzyl-piperidin-4-ylamino)-1-[(S)-2-(3,4-dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-ethanone
CID 44337201
N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 508750
2-(1-Benzyl-piperidin-4-ylamino)-1-[2-(3,4-dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-ethanone
CID 10145229
2-(1-Benzyl-piperidin-4-ylamino)-1-[4-(3,5-bis-trifluoromethyl-benzoyl)-2-(3,4-dichloro-phenyl)-piperazin-1-yl]-ethanone
CID 15887537

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (CID 127054322) is 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2CCCC(F)(F)C2)C1=O)c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is GEVMYKVUQGAFIN-GNMGOMLTSA-N. The full InChI is InChI=1S/C30H38Cl2F2N4O2/c1-2-21(22-7-4-3-5-8-22)19-38-16-11-24(18-35-28(39)23-9-10-25(31)26(32)17-23)36-27(29(38)40)12-15-37-14-6-13-30(33,34)20-37/h3-5,7-10,17,21,24,27,36H,2,6,11-16,18-20H2,1H3,(H,35,39)/t21-,24-,27-/m1/s1.
What are the key properties of 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 595.56 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[(3R,5R)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 127054322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).