N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide

C36H39F3N8O2 — CID 70235164

IUPACN-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide
SMILESCN(C)C[C@@H]1Cc2ccccc2N(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)C1
InChIInChI=1S/C36H39F3N8O2/c1-44(2)21-23-17-24-7-3-6-10-32(24)46(22-23)34(48)31(18-25-20-40-29-9-5-4-8-28(25)29)41-35(49)45-15-13-27(14-16-45)47-33-12-11-26(36(37,38)39)19-30(33)42-43-47/h3-12,19-20,23,27,31,40H,13-18,21-22H2,1-2H3,(H,41,49)/t23-,31?/m0/s1
InChIKeyOLPGSBTWMDLNBB-YNBNEFOKSA-N
MW672.76 g/mol
LogP5.66
Rot. Bonds7

About N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide

N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide (PubChem CID 70235164) has the molecular formula C36H39F3N8O2 and a molecular weight of 672.76 g/mol. Its IUPAC name is N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide
PubChem CID70235164
Molecular FormulaC36H39F3N8O2
Molecular Weight672.76 g/mol
Exact Mass672.31
IUPAC NameN-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide
SMILESCN(C)C[C@@H]1Cc2ccccc2N(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)C1
InChIInChI=1S/C36H39F3N8O2/c1-44(2)21-23-17-24-7-3-6-10-32(24)46(22-23)34(48)31(18-25-20-40-29-9-5-4-8-28(25)29)41-35(49)45-15-13-27(14-16-45)47-33-12-11-26(36(37,38)39)19-30(33)42-43-47/h3-12,19-20,23,27,31,40H,13-18,21-22H2,1-2H3,(H,41,49)/t23-,31?/m0/s1
InChIKeyOLPGSBTWMDLNBB-YNBNEFOKSA-N
XLogP5.66
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide (CID 70235164) is N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide is CN(C)C[C@@H]1Cc2ccccc2N(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)C1.
What is the InChIKey of N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide?
The InChIKey is OLPGSBTWMDLNBB-YNBNEFOKSA-N. The full InChI is InChI=1S/C36H39F3N8O2/c1-44(2)21-23-17-24-7-3-6-10-32(24)46(22-23)34(48)31(18-25-20-40-29-9-5-4-8-28(25)29)41-35(49)45-15-13-27(14-16-45)47-33-12-11-26(36(37,38)39)19-30(33)42-43-47/h3-12,19-20,23,27,31,40H,13-18,21-22H2,1-2H3,(H,41,49)/t23-,31?/m0/s1.
What are the key properties of N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide?
N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide has a molecular weight of 672.76 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 70235164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).