N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C23H39F4N5O2 — CID 140623176

IUPACN-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)C/N=C(\NC(=O)C1CCC(C(F)(F)F)CC1)NC1CC(C2CCC(O)CC2F)NN1
InChIInChI=1S/C23H39F4N5O2/c1-22(2,3)12-28-21(30-20(34)13-4-6-14(7-5-13)23(25,26)27)29-19-11-18(31-32-19)16-9-8-15(33)10-17(16)24/h13-19,31-33H,4-12H2,1-3H3,(H2,28,29,30,34)
InChIKeyXCUXYHXZAQPJKH-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.15
Rot. Bonds4

About N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140623176) has the molecular formula C23H39F4N5O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID140623176
Molecular FormulaC23H39F4N5O2
Molecular Weight493.59 g/mol
Exact Mass493.30
IUPAC NameN-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)C/N=C(\NC(=O)C1CCC(C(F)(F)F)CC1)NC1CC(C2CCC(O)CC2F)NN1
InChIInChI=1S/C23H39F4N5O2/c1-22(2,3)12-28-21(30-20(34)13-4-6-14(7-5-13)23(25,26)27)29-19-11-18(31-32-19)16-9-8-15(33)10-17(16)24/h13-19,31-33H,4-12H2,1-3H3,(H2,28,29,30,34)
InChIKeyXCUXYHXZAQPJKH-UHFFFAOYSA-N
XLogP3.15
TPSA97.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140623176) is N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)(C)C/N=C(\NC(=O)C1CCC(C(F)(F)F)CC1)NC1CC(C2CCC(O)CC2F)NN1.
What is the InChIKey of N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is XCUXYHXZAQPJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F4N5O2/c1-22(2,3)12-28-21(30-20(34)13-4-6-14(7-5-13)23(25,26)27)29-19-11-18(31-32-19)16-9-8-15(33)10-17(16)24/h13-19,31-33H,4-12H2,1-3H3,(H2,28,29,30,34).
What are the key properties of N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.15, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2,2-dimethylpropyl)-N-[5-(2-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140623176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).