N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide

C30H36F4N4O3 — CID 122532328

IUPACN-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide
SMILESCCC[C@@H]1[C@H](C(=O)N2Cc3ccc(F)cc3C[C@H]2CN(C)C(=O)CC)CCCN1C(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C30H36F4N4O3/c1-4-8-25-23(9-7-14-37(25)29(41)27-24(30(32,33)34)10-6-13-35-27)28(40)38-17-19-11-12-21(31)15-20(19)16-22(38)18-36(3)26(39)5-2/h6,10-13,15,22-23,25H,4-5,7-9,14,16-18H2,1-3H3/t22-,23+,25+/m0/s1
InChIKeyWQIJWJGXMGELHH-JBRSBNLGSA-N
MW576.64 g/mol
LogP5.08
Rot. Bonds7

About N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide

N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide (PubChem CID 122532328) has the molecular formula C30H36F4N4O3 and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide
PubChem CID122532328
Molecular FormulaC30H36F4N4O3
Molecular Weight576.64 g/mol
Exact Mass576.27
IUPAC NameN-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide
SMILESCCC[C@@H]1[C@H](C(=O)N2Cc3ccc(F)cc3C[C@H]2CN(C)C(=O)CC)CCCN1C(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C30H36F4N4O3/c1-4-8-25-23(9-7-14-37(25)29(41)27-24(30(32,33)34)10-6-13-35-27)28(40)38-17-19-11-12-21(31)15-20(19)16-22(38)18-36(3)26(39)5-2/h6,10-13,15,22-23,25H,4-5,7-9,14,16-18H2,1-3H3/t22-,23+,25+/m0/s1
InChIKeyWQIJWJGXMGELHH-JBRSBNLGSA-N
XLogP5.08
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide?
The IUPAC name of N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide (CID 122532328) is N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide?
The canonical SMILES for N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide is CCC[C@@H]1[C@H](C(=O)N2Cc3ccc(F)cc3C[C@H]2CN(C)C(=O)CC)CCCN1C(=O)c1ncccc1C(F)(F)F.
What is the InChIKey of N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide?
The InChIKey is WQIJWJGXMGELHH-JBRSBNLGSA-N. The full InChI is InChI=1S/C30H36F4N4O3/c1-4-8-25-23(9-7-14-37(25)29(41)27-24(30(32,33)34)10-6-13-35-27)28(40)38-17-19-11-12-21(31)15-20(19)16-22(38)18-36(3)26(39)5-2/h6,10-13,15,22-23,25H,4-5,7-9,14,16-18H2,1-3H3/t22-,23+,25+/m0/s1.
What are the key properties of N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide?
N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide has a molecular weight of 576.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-6-fluoro-2-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 122532328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).