4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide

C33H49F3N4O — CID 71193325

IUPAC4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide
SMILESCC(C)CCCN(C[C@H](C)CC[C@@H]1Cc2cc(C(F)(F)F)ccc2N[C@H]1[C@H]1C=CC=CC1)C1CCN(C(N)=O)CC1
InChIInChI=1S/C33H49F3N4O/c1-23(2)8-7-17-40(29-15-18-39(19-16-29)32(37)41)22-24(3)11-12-26-20-27-21-28(33(34,35)36)13-14-30(27)38-31(26)25-9-5-4-6-10-25/h4-6,9,13-14,21,23-26,29,31,38H,7-8,10-12,15-20,22H2,1-3H3,(H2,37,41)/t24-,25+,26-,31+/m1/s1
InChIKeyVITHIBMNLYAMQR-ANKKVJNISA-N
MW574.78 g/mol
LogP7.49
Rot. Bonds11

About 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide

4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide (PubChem CID 71193325) has the molecular formula C33H49F3N4O and a molecular weight of 574.78 g/mol. Its IUPAC name is 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide
PubChem CID71193325
Molecular FormulaC33H49F3N4O
Molecular Weight574.78 g/mol
Exact Mass574.39
IUPAC Name4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide
SMILESCC(C)CCCN(C[C@H](C)CC[C@@H]1Cc2cc(C(F)(F)F)ccc2N[C@H]1[C@H]1C=CC=CC1)C1CCN(C(N)=O)CC1
InChIInChI=1S/C33H49F3N4O/c1-23(2)8-7-17-40(29-15-18-39(19-16-29)32(37)41)22-24(3)11-12-26-20-27-21-28(33(34,35)36)13-14-30(27)38-31(26)25-9-5-4-6-10-25/h4-6,9,13-14,21,23-26,29,31,38H,7-8,10-12,15-20,22H2,1-3H3,(H2,37,41)/t24-,25+,26-,31+/m1/s1
InChIKeyVITHIBMNLYAMQR-ANKKVJNISA-N
XLogP7.49
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide?
The IUPAC name of 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide (CID 71193325) is 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide?
The canonical SMILES for 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide is CC(C)CCCN(C[C@H](C)CC[C@@H]1Cc2cc(C(F)(F)F)ccc2N[C@H]1[C@H]1C=CC=CC1)C1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide?
The InChIKey is VITHIBMNLYAMQR-ANKKVJNISA-N. The full InChI is InChI=1S/C33H49F3N4O/c1-23(2)8-7-17-40(29-15-18-39(19-16-29)32(37)41)22-24(3)11-12-26-20-27-21-28(33(34,35)36)13-14-30(27)38-31(26)25-9-5-4-6-10-25/h4-6,9,13-14,21,23-26,29,31,38H,7-8,10-12,15-20,22H2,1-3H3,(H2,37,41)/t24-,25+,26-,31+/m1/s1.
What are the key properties of 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide?
4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide has a molecular weight of 574.78 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 71193325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).