N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide

C23H33F3N3O2P — CID 130216216

IUPACN-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide
SMILESCC1CCCCC1NCC(=O)N1CCC(CNC(=O)c2cc(P)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H33F3N3O2P/c1-15-4-2-3-5-20(15)27-14-21(30)29-8-6-16(7-9-29)13-28-22(31)17-10-18(23(24,25)26)12-19(32)11-17/h10-12,15-16,20,27H,2-9,13-14,32H2,1H3,(H,28,31)
InChIKeyADELGLVPNYBSOL-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.34
Rot. Bonds6

About N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide

N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide (PubChem CID 130216216) has the molecular formula C23H33F3N3O2P and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide
PubChem CID130216216
Molecular FormulaC23H33F3N3O2P
Molecular Weight471.50 g/mol
Exact Mass471.23
IUPAC NameN-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide
SMILESCC1CCCCC1NCC(=O)N1CCC(CNC(=O)c2cc(P)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H33F3N3O2P/c1-15-4-2-3-5-20(15)27-14-21(30)29-8-6-16(7-9-29)13-28-22(31)17-10-18(23(24,25)26)12-19(32)11-17/h10-12,15-16,20,27H,2-9,13-14,32H2,1H3,(H,28,31)
InChIKeyADELGLVPNYBSOL-UHFFFAOYSA-N
XLogP3.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide (CID 130216216) is N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide is CC1CCCCC1NCC(=O)N1CCC(CNC(=O)c2cc(P)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide?
The InChIKey is ADELGLVPNYBSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N3O2P/c1-15-4-2-3-5-20(15)27-14-21(30)29-8-6-16(7-9-29)13-28-22(31)17-10-18(23(24,25)26)12-19(32)11-17/h10-12,15-16,20,27H,2-9,13-14,32H2,1H3,(H,28,31).
What are the key properties of N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide?
N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide has a molecular weight of 471.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(2-methylcyclohexyl)amino]acetyl]piperidin-4-yl]methyl]-3-phosphanyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130216216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).