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

C18H26ClF6N5O — CID 140623014

IUPAC4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CC(C(F)(F)F)NN1)NC1CCC(F)(F)CC1)C1CCC(Cl)C(F)C1
InChIInChI=1S/C18H26ClF6N5O/c19-11-2-1-9(7-12(11)20)15(31)28-16(26-10-3-5-17(21,22)6-4-10)27-14-8-13(29-30-14)18(23,24)25/h9-14,29-30H,1-8H2,(H2,26,27,28,31)
InChIKeyUVCOJNOUPIGMNU-UHFFFAOYSA-N
MW477.88 g/mol
LogP3.13
Rot. Bonds3

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

4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623014) has the molecular formula C18H26ClF6N5O and a molecular weight of 477.88 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID140623014
Molecular FormulaC18H26ClF6N5O
Molecular Weight477.88 g/mol
Exact Mass477.17
IUPAC Name4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N\C1CC(C(F)(F)F)NN1)NC1CCC(F)(F)CC1)C1CCC(Cl)C(F)C1
InChIInChI=1S/C18H26ClF6N5O/c19-11-2-1-9(7-12(11)20)15(31)28-16(26-10-3-5-17(21,22)6-4-10)27-14-8-13(29-30-14)18(23,24)25/h9-14,29-30H,1-8H2,(H2,26,27,28,31)
InChIKeyUVCOJNOUPIGMNU-UHFFFAOYSA-N
XLogP3.13
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 53.13
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 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623014) is 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is O=C(N/C(=N\C1CC(C(F)(F)F)NN1)NC1CCC(F)(F)CC1)C1CCC(Cl)C(F)C1.
What is the InChIKey of 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is UVCOJNOUPIGMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClF6N5O/c19-11-2-1-9(7-12(11)20)15(31)28-16(26-10-3-5-17(21,22)6-4-10)27-14-8-13(29-30-14)18(23,24)25/h9-14,29-30H,1-8H2,(H2,26,27,28,31).
What are the key properties of 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 477.88 g/mol, XLogP of 3.13, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-N-(4,4-difluorocyclohexyl)-N'-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).