3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide

C35H37ClF6N4O4S — CID 162543360

IUPAC3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide
SMILESCCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1Cc2ccc(Cl)cc2C[C@@H]1CCC(=O)NC
InChIInChI=1S/C35H37ClF6N4O4S/c1-3-4-8-27-33(50-25-18-28(51-20-25)35(40,41)42,13-6-15-45(27)31(48)30-26(34(37,38)39)7-5-14-44-30)32(49)46-19-21-9-10-23(36)16-22(21)17-24(46)11-12-29(47)43-2/h5,7,9-10,14,16,18,20,24,27H,3-4,6,8,11-13,15,17,19H2,1-2H3,(H,43,47)/t24-,27+,33-/m0/s1
InChIKeyYFDZMIJVDLYQHG-OQQAHCFDSA-N
MW759.21 g/mol
LogP7.93
Rot. Bonds10

About 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide

3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide (PubChem CID 162543360) has the molecular formula C35H37ClF6N4O4S and a molecular weight of 759.21 g/mol. Its IUPAC name is 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide
PubChem CID162543360
Molecular FormulaC35H37ClF6N4O4S
Molecular Weight759.21 g/mol
Exact Mass758.21
IUPAC Name3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide
SMILESCCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1Cc2ccc(Cl)cc2C[C@@H]1CCC(=O)NC
InChIInChI=1S/C35H37ClF6N4O4S/c1-3-4-8-27-33(50-25-18-28(51-20-25)35(40,41)42,13-6-15-45(27)31(48)30-26(34(37,38)39)7-5-14-44-30)32(49)46-19-21-9-10-23(36)16-22(21)17-24(46)11-12-29(47)43-2/h5,7,9-10,14,16,18,20,24,27H,3-4,6,8,11-13,15,17,19H2,1-2H3,(H,43,47)/t24-,27+,33-/m0/s1
InChIKeyYFDZMIJVDLYQHG-OQQAHCFDSA-N
XLogP7.93
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.21
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide?
The IUPAC name of 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide (CID 162543360) is 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide is CCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1Cc2ccc(Cl)cc2C[C@@H]1CCC(=O)NC.
What is the InChIKey of 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide?
The InChIKey is YFDZMIJVDLYQHG-OQQAHCFDSA-N. The full InChI is InChI=1S/C35H37ClF6N4O4S/c1-3-4-8-27-33(50-25-18-28(51-20-25)35(40,41)42,13-6-15-45(27)31(48)30-26(34(37,38)39)7-5-14-44-30)32(49)46-19-21-9-10-23(36)16-22(21)17-24(46)11-12-29(47)43-2/h5,7,9-10,14,16,18,20,24,27H,3-4,6,8,11-13,15,17,19H2,1-2H3,(H,43,47)/t24-,27+,33-/m0/s1.
What are the key properties of 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide?
3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide has a molecular weight of 759.21 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[(2R,3S)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-6-chloro-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 162543360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).