1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C35H41F3N4O4 — CID 59168020

IUPAC1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H]2NCCN(Cc3cccc(F)c3)C2=O)c1
InChIInChI=1S/C35H41F3N4O4/c1-4-10-41(11-5-2)34(45)26-14-22(3)13-25(19-26)33(44)40-30(18-24-16-28(37)20-29(38)17-24)32(43)31-35(46)42(12-9-39-31)21-23-7-6-8-27(36)15-23/h6-8,13-17,19-20,30-32,39,43H,4-5,9-12,18,21H2,1-3H3,(H,40,44)/t30-,31-,32+/m0/s1
InChIKeyRHUCDPRIMAARCG-OWHBQTKESA-N
MW638.73 g/mol
LogP4.38
Rot. Bonds13

About 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 59168020) has the molecular formula C35H41F3N4O4 and a molecular weight of 638.73 g/mol. Its IUPAC name is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID59168020
Molecular FormulaC35H41F3N4O4
Molecular Weight638.73 g/mol
Exact Mass638.31
IUPAC Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H]2NCCN(Cc3cccc(F)c3)C2=O)c1
InChIInChI=1S/C35H41F3N4O4/c1-4-10-41(11-5-2)34(45)26-14-22(3)13-25(19-26)33(44)40-30(18-24-16-28(37)20-29(38)17-24)32(43)31-35(46)42(12-9-39-31)21-23-7-6-8-27(36)15-23/h6-8,13-17,19-20,30-32,39,43H,4-5,9-12,18,21H2,1-3H3,(H,40,44)/t30-,31-,32+/m0/s1
InChIKeyRHUCDPRIMAARCG-OWHBQTKESA-N
XLogP4.38
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586534
1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168037
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586541
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(2-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 46888932
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S)-1-[(2R)-4-(3,4-dichlorophenyl)sulfonylpiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70920742
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10279916
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R,4S)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10218441
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S,4R)-1-(3,5-difluorophenyl)-5-(2,3-dihydroindol-1-yl)-3,4-dihydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 163924653
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(3R)-2-oxo-1-propylazepan-3-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 159303041

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 59168020) is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)[C@@H]2NCCN(Cc3cccc(F)c3)C2=O)c1.
What is the InChIKey of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is RHUCDPRIMAARCG-OWHBQTKESA-N. The full InChI is InChI=1S/C35H41F3N4O4/c1-4-10-41(11-5-2)34(45)26-14-22(3)13-25(19-26)33(44)40-30(18-24-16-28(37)20-29(38)17-24)32(43)31-35(46)42(12-9-39-31)21-23-7-6-8-27(36)15-23/h6-8,13-17,19-20,30-32,39,43H,4-5,9-12,18,21H2,1-3H3,(H,40,44)/t30-,31-,32+/m0/s1.
What are the key properties of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 638.73 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59168020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).