8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C30H31ClF3N5O2 — CID 123605064

About 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide

8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 123605064) has the molecular formula C30H31ClF3N5O2 and a molecular weight of 586.06 g/mol. Its IUPAC name is 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 123605064
• Molecular Formula: C30H31ClF3N5O2
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.21
• IUPAC Name: 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
• SMILES: O=C(NCC1CCCc2ccc(C(=O)NC3CCN(c4ccncc4)CC3)cc21)Nc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C30H31ClF3N5O2/c31-22-6-7-27(26(17-22)30(32,33)34)38-29(41)36-18-21-3-1-2-19-4-5-20(16-25(19)21)28(40)37-23-10-14-39(15-11-23)24-8-12-35-13-9-24/h4-9,12-13,16-17,21,23H,1-3,10-11,14-15,18H2,(H,37,40)(H2,36,38,41)
• InChIKey: KIKBUQVWRYXQOB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 123605064) is 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is O=C(NCC1CCCc2ccc(C(=O)NC3CCN(c4ccncc4)CC3)cc21)Nc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

The InChIKey is KIKBUQVWRYXQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O2/c31-22-6-7-27(26(17-22)30(32,33)34)38-29(41)36-18-21-3-1-2-19-4-5-20(16-25(19)21)28(40)37-23-10-14-39(15-11-23)24-8-12-35-13-9-24/h4-9,12-13,16-17,21,23H,1-3,10-11,14-15,18H2,(H,37,40)(H2,36,38,41).

What are the key properties of 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide?

8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 586.06 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 123605064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).