N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide

C39H43ClF3N5O3 — CID 70105528

IUPACN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
SMILESCN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C39H43ClF3N5O3/c1-46(2)23-26-19-27-20-29(40)12-13-35(27)48(24-26)38(51)34(21-28-22-44-33-10-6-4-7-30(28)33)45-36(49)14-11-25-15-17-47(18-16-25)37(50)31-8-3-5-9-32(31)39(41,42)43/h3-10,12-13,20,22,25-26,34,44H,11,14-19,21,23-24H2,1-2H3,(H,45,49)/t26-,34+/m0/s1
InChIKeyPBDXANGWBSCKHR-UVMFRMCBSA-N
MW722.25 g/mol
LogP6.97
Rot. Bonds10

About N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide

N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide (PubChem CID 70105528) has the molecular formula C39H43ClF3N5O3 and a molecular weight of 722.25 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
PubChem CID70105528
Molecular FormulaC39H43ClF3N5O3
Molecular Weight722.25 g/mol
Exact Mass721.30
IUPAC NameN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
SMILESCN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)C1
InChIInChI=1S/C39H43ClF3N5O3/c1-46(2)23-26-19-27-20-29(40)12-13-35(27)48(24-26)38(51)34(21-28-22-44-33-10-6-4-7-30(28)33)45-36(49)14-11-25-15-17-47(18-16-25)37(50)31-8-3-5-9-32(31)39(41,42)43/h3-10,12-13,20,22,25-26,34,44H,11,14-19,21,23-24H2,1-2H3,(H,45,49)/t26-,34+/m0/s1
InChIKeyPBDXANGWBSCKHR-UVMFRMCBSA-N
XLogP6.97
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.25
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
The IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide (CID 70105528) is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide is CN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)C1.
What is the InChIKey of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
The InChIKey is PBDXANGWBSCKHR-UVMFRMCBSA-N. The full InChI is InChI=1S/C39H43ClF3N5O3/c1-46(2)23-26-19-27-20-29(40)12-13-35(27)48(24-26)38(51)34(21-28-22-44-33-10-6-4-7-30(28)33)45-36(49)14-11-25-15-17-47(18-16-25)37(50)31-8-3-5-9-32(31)39(41,42)43/h3-10,12-13,20,22,25-26,34,44H,11,14-19,21,23-24H2,1-2H3,(H,45,49)/t26-,34+/m0/s1.
What are the key properties of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide?
N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide has a molecular weight of 722.25 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 70105528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).