N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide

C25H31FN2O2S — CID 1028646

About N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide

N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide (PubChem CID 1028646) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
• PubChem CID: 1028646
• Molecular Formula: C25H31FN2O2S
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.21
• IUPAC Name: N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
• SMILES: Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)C1CC1)C1CCCCC1
• InChI: InChI=1S/C25H31FN2O2S/c1-18-13-14-31-23(18)16-27(15-19-7-11-21(26)12-8-19)24(29)17-28(25(30)20-9-10-20)22-5-3-2-4-6-22/h7-8,11-14,20,22H,2-6,9-10,15-17H2,1H3
• InChIKey: FMTFZQVFWSBLKU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide?

The IUPAC name of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide (CID 1028646) is N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide?

The canonical SMILES for N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)C1CC1)C1CCCCC1.

What is the InChIKey of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide?

The InChIKey is FMTFZQVFWSBLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c1-18-13-14-31-23(18)16-27(15-19-7-11-21(26)12-8-19)24(29)17-28(25(30)20-9-10-20)22-5-3-2-4-6-22/h7-8,11-14,20,22H,2-6,9-10,15-17H2,1H3.

What are the key properties of N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide?

N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide has a molecular weight of 442.60 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide is sourced from PubChem (CID 1028646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).