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

C33H34F4N6O4 — CID 11614416

IUPACN-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)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)F
InChIInChI=1S/C33H34F4N6O4/c1-20(25-17-38-26-7-5-4-6-24(25)26)30(31(45)39-27-16-21(18-41(2)3)8-13-28(27)47-33(35,36)37)40-32(46)42-14-15-43(29(44)19-42)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,38H,14-15,18-19H2,1-3H3,(H,39,45)(H,40,46)/t20-,30+/m0/s1
InChIKeyCNOKPFYAAOGLJS-WENCNXQZSA-N
MW654.67 g/mol
LogP5.44
Rot. Bonds9

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

N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (PubChem CID 11614416) has the molecular formula C33H34F4N6O4 and a molecular weight of 654.67 g/mol. Its IUPAC name is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
PubChem CID11614416
Molecular FormulaC33H34F4N6O4
Molecular Weight654.67 g/mol
Exact Mass654.26
IUPAC NameN-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)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)F
InChIInChI=1S/C33H34F4N6O4/c1-20(25-17-38-26-7-5-4-6-24(25)26)30(31(45)39-27-16-21(18-41(2)3)8-13-28(27)47-33(35,36)37)40-32(46)42-14-15-43(29(44)19-42)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,38H,14-15,18-19H2,1-3H3,(H,39,45)(H,40,46)/t20-,30+/m0/s1
InChIKeyCNOKPFYAAOGLJS-WENCNXQZSA-N
XLogP5.44
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)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-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide (CID 11614416) is N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)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-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)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-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)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)F.
What is the InChIKey of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is CNOKPFYAAOGLJS-WENCNXQZSA-N. The full InChI is InChI=1S/C33H34F4N6O4/c1-20(25-17-38-26-7-5-4-6-24(25)26)30(31(45)39-27-16-21(18-41(2)3)8-13-28(27)47-33(35,36)37)40-32(46)42-14-15-43(29(44)19-42)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,38H,14-15,18-19H2,1-3H3,(H,39,45)(H,40,46)/t20-,30+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide?
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 654.67 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethoxy)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 11614416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).