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

C33H35F3N6O4 — CID 11635942

IUPACN-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)F
InChIInChI=1S/C33H35F3N6O4/c1-20(25-17-37-26-7-5-4-6-24(25)26)30(31(44)38-27-16-21(18-40(2)3)8-13-28(27)46-32(35)36)39-33(45)41-14-15-42(29(43)19-41)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,32,37H,14-15,18-19H2,1-3H3,(H,38,44)(H,39,45)/t20-,30+/m0/s1
InChIKeyGLIRSYAVOPKBET-WENCNXQZSA-N
MW636.68 g/mol
LogP5.14
Rot. Bonds10

About N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-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-fluorophenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 11635942) has the molecular formula C33H35F3N6O4 and a molecular weight of 636.68 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-fluorophenyl)-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-fluorophenyl)-3-oxopiperazine-1-carboxamide
PubChem CID11635942
Molecular FormulaC33H35F3N6O4
Molecular Weight636.68 g/mol
Exact Mass636.27
IUPAC NameN-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)F
InChIInChI=1S/C33H35F3N6O4/c1-20(25-17-37-26-7-5-4-6-24(25)26)30(31(44)38-27-16-21(18-40(2)3)8-13-28(27)46-32(35)36)39-33(45)41-14-15-42(29(43)19-41)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,32,37H,14-15,18-19H2,1-3H3,(H,38,44)(H,39,45)/t20-,30+/m0/s1
InChIKeyGLIRSYAVOPKBET-WENCNXQZSA-N
XLogP5.14
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.14
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-fluorophenyl)-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-fluorophenyl)-3-oxopiperazine-1-carboxamide (CID 11635942) is N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-3-oxopiperazine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)F.
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-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is GLIRSYAVOPKBET-WENCNXQZSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c1-20(25-17-37-26-7-5-4-6-24(25)26)30(31(44)38-27-16-21(18-40(2)3)8-13-28(27)46-32(35)36)39-33(45)41-14-15-42(29(43)19-41)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,32,37H,14-15,18-19H2,1-3H3,(H,38,44)(H,39,45)/t20-,30+/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-fluorophenyl)-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-fluorophenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 636.68 g/mol, XLogP of 5.14, 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-fluorophenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 11635942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).