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

C20H31Cl3F3N5O — CID 140747127

IUPAC2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC1CCC(N/C(=N/C2NNC(C(F)(F)F)C2C)NC(=O)C2CCC(Cl)CC2Cl)C(Cl)C1
InChIInChI=1S/C20H31Cl3F3N5O/c1-9-3-6-15(14(23)7-9)27-19(28-17-10(2)16(30-31-17)20(24,25)26)29-18(32)12-5-4-11(21)8-13(12)22/h9-17,30-31H,3-8H2,1-2H3,(H2,27,28,29,32)
InChIKeyRSUNJPSCQFSYEX-UHFFFAOYSA-N
MW520.86 g/mol
LogP3.86
Rot. Bonds3

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

2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140747127) has the molecular formula C20H31Cl3F3N5O and a molecular weight of 520.86 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140747127
Molecular FormulaC20H31Cl3F3N5O
Molecular Weight520.86 g/mol
Exact Mass519.15
IUPAC Name2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCC1CCC(N/C(=N/C2NNC(C(F)(F)F)C2C)NC(=O)C2CCC(Cl)CC2Cl)C(Cl)C1
InChIInChI=1S/C20H31Cl3F3N5O/c1-9-3-6-15(14(23)7-9)27-19(28-17-10(2)16(30-31-17)20(24,25)26)29-18(32)12-5-4-11(21)8-13(12)22/h9-17,30-31H,3-8H2,1-2H3,(H2,27,28,29,32)
InChIKeyRSUNJPSCQFSYEX-UHFFFAOYSA-N
XLogP3.86
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.86
LogP ≤ 53.86
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 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (CID 140747127) is 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is CC1CCC(N/C(=N/C2NNC(C(F)(F)F)C2C)NC(=O)C2CCC(Cl)CC2Cl)C(Cl)C1.
What is the InChIKey of 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is RSUNJPSCQFSYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl3F3N5O/c1-9-3-6-15(14(23)7-9)27-19(28-17-10(2)16(30-31-17)20(24,25)26)29-18(32)12-5-4-11(21)8-13(12)22/h9-17,30-31H,3-8H2,1-2H3,(H2,27,28,29,32).
What are the key properties of 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 520.86 g/mol, XLogP of 3.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(Z)-N-(2-chloro-4-methylcyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140747127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).