N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

C23H40F3N5O2 — CID 140623041

IUPACN-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCOCCC/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C23H40F3N5O2/c1-3-33-10-4-9-27-23(29-22(32)16-7-8-17(24)19(26)12-16)28-21-13-20(30-31-21)15-6-5-14(2)18(25)11-15/h14-21,30-31H,3-13H2,1-2H3,(H2,27,28,29,32)
InChIKeyWRYVXCUATHPKQC-UHFFFAOYSA-N
MW475.60 g/mol
LogP2.92
Rot. Bonds8

About N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide

N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (PubChem CID 140623041) has the molecular formula C23H40F3N5O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
PubChem CID140623041
Molecular FormulaC23H40F3N5O2
Molecular Weight475.60 g/mol
Exact Mass475.31
IUPAC NameN-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
SMILESCCOCCC/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1
InChIInChI=1S/C23H40F3N5O2/c1-3-33-10-4-9-27-23(29-22(32)16-7-8-17(24)19(26)12-16)28-21-13-20(30-31-21)15-6-5-14(2)18(25)11-15/h14-21,30-31H,3-13H2,1-2H3,(H2,27,28,29,32)
InChIKeyWRYVXCUATHPKQC-UHFFFAOYSA-N
XLogP2.92
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide (CID 140623041) is N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is CCOCCC/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1CC(C2CCC(C)C(F)C2)NN1.
What is the InChIKey of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
The InChIKey is WRYVXCUATHPKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F3N5O2/c1-3-33-10-4-9-27-23(29-22(32)16-7-8-17(24)19(26)12-16)28-21-13-20(30-31-21)15-6-5-14(2)18(25)11-15/h14-21,30-31H,3-13H2,1-2H3,(H2,27,28,29,32).
What are the key properties of N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide?
N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).