N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

About N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10121557) has the molecular formula C37H43F3N2O2 and a molecular weight of 604.76 g/mol. Its IUPAC name is N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name	N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID	10121557
Molecular Formula	C37H43F3N2O2
Molecular Weight	604.76 g/mol
Exact Mass	604.33
IUPAC Name	N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILES	O=C(NCCCCN1CCC(c2ccc3c(c2OCC2CC2)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChI	InChI=1S/C37H43F3N2O2/c38-37(39,40)32-16-13-28(14-17-32)27-9-11-31(12-10-27)36(43)41-21-3-4-22-42-23-19-30(20-24-42)34-18-15-29-5-1-2-6-33(29)35(34)44-25-26-7-8-26/h9-18,26,30H,1-8,19-25H2,(H,41,43)
InChIKey	MDJDGEUMGIGHAI-UHFFFAOYSA-N
XLogP	8.43
TPSA	41.57 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 10121557) is N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is O=C(NCCCCN1CCC(c2ccc3c(c2OCC2CC2)CCCC3)CC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is MDJDGEUMGIGHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N2O2/c38-37(39,40)32-16-13-28(14-17-32)27-9-11-31(12-10-27)36(43)41-21-3-4-22-42-23-19-30(20-24-42)34-18-15-29-5-1-2-6-33(29)35(34)44-25-26-7-8-26/h9-18,26,30H,1-8,19-25H2,(H,41,43).

What are the key properties of N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 604.76 g/mol, XLogP of 8.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10121557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).