N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C24H36ClF6N5O — CID 140623016

IUPACN-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC1CCC(F)CC1Cl)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C24H36ClF6N5O/c25-18-10-15(26)5-6-19(18)32-23(34-22(37)12-1-3-14(4-2-12)24(29,30)31)33-21-11-20(35-36-21)13-7-16(27)9-17(28)8-13/h12-21,35-36H,1-11H2,(H2,32,33,34,37)
InChIKeyWTFIEJMZOYASRL-UHFFFAOYSA-N
MW560.03 g/mol
LogP4.58
Rot. Bonds4

About N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140623016) has the molecular formula C24H36ClF6N5O and a molecular weight of 560.03 g/mol. Its IUPAC name is N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID140623016
Molecular FormulaC24H36ClF6N5O
Molecular Weight560.03 g/mol
Exact Mass559.25
IUPAC NameN-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC1CCC(F)CC1Cl)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C24H36ClF6N5O/c25-18-10-15(26)5-6-19(18)32-23(34-22(37)12-1-3-14(4-2-12)24(29,30)31)33-21-11-20(35-36-21)13-7-16(27)9-17(28)8-13/h12-21,35-36H,1-11H2,(H2,32,33,34,37)
InChIKeyWTFIEJMZOYASRL-UHFFFAOYSA-N
XLogP4.58
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.03
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140623016) is N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(N/C(=N\C1CC(C2CC(F)CC(F)C2)NN1)NC1CCC(F)CC1Cl)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WTFIEJMZOYASRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClF6N5O/c25-18-10-15(26)5-6-19(18)32-23(34-22(37)12-1-3-14(4-2-12)24(29,30)31)33-21-11-20(35-36-21)13-7-16(27)9-17(28)8-13/h12-21,35-36H,1-11H2,(H2,32,33,34,37).
What are the key properties of N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 560.03 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N-(2-chloro-4-fluorocyclohexyl)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140623016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).