[6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone

C32H39F4N5O4 — CID 122532362

IUPAC[6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone
SMILESCCC[C@@H]1[C@H](C(=O)N2CCc3cc(F)ccc3C2C(=O)N2CCN(CCO)CC2)CCCN1C(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C32H39F4N5O4/c1-2-5-26-24(6-4-12-40(26)30(44)27-25(32(34,35)36)7-3-11-37-27)29(43)41-13-10-21-20-22(33)8-9-23(21)28(41)31(45)39-16-14-38(15-17-39)18-19-42/h3,7-9,11,20,24,26,28,42H,2,4-6,10,12-19H2,1H3/t24-,26-,28?/m1/s1
InChIKeyDOJQDPJFUKRYHV-KKNNRGCWSA-N
MW633.69 g/mol
LogP3.52
Rot. Bonds7

About [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone

[6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone (PubChem CID 122532362) has the molecular formula C32H39F4N5O4 and a molecular weight of 633.69 g/mol. Its IUPAC name is [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone
PubChem CID122532362
Molecular FormulaC32H39F4N5O4
Molecular Weight633.69 g/mol
Exact Mass633.29
IUPAC Name[6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone
SMILESCCC[C@@H]1[C@H](C(=O)N2CCc3cc(F)ccc3C2C(=O)N2CCN(CCO)CC2)CCCN1C(=O)c1ncccc1C(F)(F)F
InChIInChI=1S/C32H39F4N5O4/c1-2-5-26-24(6-4-12-40(26)30(44)27-25(32(34,35)36)7-3-11-37-27)29(43)41-13-10-21-20-22(33)8-9-23(21)28(41)31(45)39-16-14-38(15-17-39)18-19-42/h3,7-9,11,20,24,26,28,42H,2,4-6,10,12-19H2,1H3/t24-,26-,28?/m1/s1
InChIKeyDOJQDPJFUKRYHV-KKNNRGCWSA-N
XLogP3.52
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone?
The IUPAC name of [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone (CID 122532362) is [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone.
What is the SMILES notation for [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone?
The canonical SMILES for [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone is CCC[C@@H]1[C@H](C(=O)N2CCc3cc(F)ccc3C2C(=O)N2CCN(CCO)CC2)CCCN1C(=O)c1ncccc1C(F)(F)F.
What is the InChIKey of [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone?
The InChIKey is DOJQDPJFUKRYHV-KKNNRGCWSA-N. The full InChI is InChI=1S/C32H39F4N5O4/c1-2-5-26-24(6-4-12-40(26)30(44)27-25(32(34,35)36)7-3-11-37-27)29(43)41-13-10-21-20-22(33)8-9-23(21)28(41)31(45)39-16-14-38(15-17-39)18-19-42/h3,7-9,11,20,24,26,28,42H,2,4-6,10,12-19H2,1H3/t24-,26-,28?/m1/s1.
What are the key properties of [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone?
[6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone has a molecular weight of 633.69 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,3R)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 122532362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).