N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide

C34H37F3N6O4 — CID 11498339

IUPACN-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
SMILESCc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C34H37F3N6O4/c1-20-15-23(35)10-11-28(20)43-14-13-42(19-30(43)44)34(46)40-31(21(2)25-17-38-26-8-6-5-7-24(25)26)32(45)39-27-16-22(18-41(3)4)9-12-29(27)47-33(36)37/h5-12,15-17,21,31,33,38H,13-14,18-19H2,1-4H3,(H,39,45)(H,40,46)/t21-,31+/m0/s1
InChIKeyXFDCDQFXVHCMFB-JCOAXYOVSA-N
MW650.70 g/mol
LogP5.45
Rot. Bonds10

About N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide

N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 11498339) has the molecular formula C34H37F3N6O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
PubChem CID11498339
Molecular FormulaC34H37F3N6O4
Molecular Weight650.70 g/mol
Exact Mass650.28
IUPAC NameN-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
SMILESCc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C34H37F3N6O4/c1-20-15-23(35)10-11-28(20)43-14-13-42(19-30(43)44)34(46)40-31(21(2)25-17-38-26-8-6-5-7-24(25)26)32(45)39-27-16-22(18-41(3)4)9-12-29(27)47-33(36)37/h5-12,15-17,21,31,33,38H,13-14,18-19H2,1-4H3,(H,39,45)(H,40,46)/t21-,31+/m0/s1
InChIKeyXFDCDQFXVHCMFB-JCOAXYOVSA-N
XLogP5.45
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 9850771
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 9829083
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 9959983
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 10054314
4-[4-(5-fluoro-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 10530035
N-[1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 10698096
CID 11563877
CID 11563877
CID 11614416
CID 11614416
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 58723795
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 58723865

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide (CID 11498339) is N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide is Cc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O.
What is the InChIKey of N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is XFDCDQFXVHCMFB-JCOAXYOVSA-N. The full InChI is InChI=1S/C34H37F3N6O4/c1-20-15-23(35)10-11-28(20)43-14-13-42(19-30(43)44)34(46)40-31(21(2)25-17-38-26-8-6-5-7-24(25)26)32(45)39-27-16-22(18-41(3)4)9-12-29(27)47-33(36)37/h5-12,15-17,21,31,33,38H,13-14,18-19H2,1-4H3,(H,39,45)(H,40,46)/t21-,31+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide?
N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 650.70 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 11498339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).