N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide

C20H32ClF4N5O2 — CID 140623025

IUPACN-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N\CC2CCC(F)CC2Cl)NC2CC(C(F)(F)F)NN2)CC1
InChIInChI=1S/C20H32ClF4N5O2/c1-32-14-6-3-11(4-7-14)18(31)28-19(26-10-12-2-5-13(22)8-15(12)21)27-17-9-16(29-30-17)20(23,24)25/h11-17,29-30H,2-10H2,1H3,(H2,26,27,28,31)
InChIKeyOKOZVQHTMQZZQZ-UHFFFAOYSA-N
MW485.95 g/mol
LogP2.75
Rot. Bonds5

About N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide

N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 140623025) has the molecular formula C20H32ClF4N5O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID140623025
Molecular FormulaC20H32ClF4N5O2
Molecular Weight485.95 g/mol
Exact Mass485.22
IUPAC NameN-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N/C(=N\CC2CCC(F)CC2Cl)NC2CC(C(F)(F)F)NN2)CC1
InChIInChI=1S/C20H32ClF4N5O2/c1-32-14-6-3-11(4-7-14)18(31)28-19(26-10-12-2-5-13(22)8-15(12)21)27-17-9-16(29-30-17)20(23,24)25/h11-17,29-30H,2-10H2,1H3,(H2,26,27,28,31)
InChIKeyOKOZVQHTMQZZQZ-UHFFFAOYSA-N
XLogP2.75
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 140623013
CID 140623013
CID 140623024
CID 140623024
CID 140623030
CID 140623030
CID 140623039
CID 140623039
CID 140623042
CID 140623042
CID 140623048
CID 140623048
CID 140623093
CID 140623093
CID 140623104
CID 140623104
CID 140623105
CID 140623105
CID 140623106
CID 140623106
CID 140623107
CID 140623107
CID 140623110
CID 140623110

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide (CID 140623025) is N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)N/C(=N\CC2CCC(F)CC2Cl)NC2CC(C(F)(F)F)NN2)CC1.
What is the InChIKey of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is OKOZVQHTMQZZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClF4N5O2/c1-32-14-6-3-11(4-7-14)18(31)28-19(26-10-12-2-5-13(22)8-15(12)21)27-17-9-16(29-30-17)20(23,24)25/h11-17,29-30H,2-10H2,1H3,(H2,26,27,28,31).
What are the key properties of N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide?
N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 140623025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).