(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide

C26H31ClF3N3O4 — CID 172536619

About (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide

(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide (PubChem CID 172536619) has the molecular formula C26H31ClF3N3O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide
• PubChem CID: 172536619
• Molecular Formula: C26H31ClF3N3O4
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.20
• IUPAC Name: (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide
• SMILES: C[C@]1(N2CCC(c3cc4cc(NC(=O)[C@@H]5CC[C@H](C(F)(F)F)OC5)ncc4cc3Cl)CC2)COC[C@H]1O
• InChI: InChI=1S/C26H31ClF3N3O4/c1-25(14-36-13-21(25)34)33-6-4-15(5-7-33)19-8-17-10-23(31-11-18(17)9-20(19)27)32-24(35)16-2-3-22(37-12-16)26(28,29)30/h8-11,15-16,21-22,34H,2-7,12-14H2,1H3,(H,31,32,35)/t16-,21-,22-,25+/m1/s1
• InChIKey: XNAHTFNAFMFJOS-FZDHVZJSSA-N
• XLogP: 4.51
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide?

The IUPAC name of (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide (CID 172536619) is (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide.

What is the SMILES notation for (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide?

The canonical SMILES for (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide is C[C@]1(N2CCC(c3cc4cc(NC(=O)[C@@H]5CC[C@H](C(F)(F)F)OC5)ncc4cc3Cl)CC2)COC[C@H]1O.

What is the InChIKey of (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide?

The InChIKey is XNAHTFNAFMFJOS-FZDHVZJSSA-N. The full InChI is InChI=1S/C26H31ClF3N3O4/c1-25(14-36-13-21(25)34)33-6-4-15(5-7-33)19-8-17-10-23(31-11-18(17)9-20(19)27)32-24(35)16-2-3-22(37-12-16)26(28,29)30/h8-11,15-16,21-22,34H,2-7,12-14H2,1H3,(H,31,32,35)/t16-,21-,22-,25+/m1/s1.

What are the key properties of (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide?

(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide has a molecular weight of 542.00 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide is sourced from PubChem (CID 172536619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).