N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C23H39F4N5O2 — CID 140623070

IUPACN-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CC(/N=C(/NC(=O)C3CCC(C(F)(F)F)CC3)NC(C)(C)C)NN2)CC1F
InChIInChI=1S/C23H39F4N5O2/c1-22(2,3)30-21(29-20(33)13-5-8-15(9-6-13)23(25,26)27)28-19-12-17(31-32-19)14-7-10-18(34-4)16(24)11-14/h13-19,31-32H,5-12H2,1-4H3,(H2,28,29,30,33)
InChIKeyCHJCNFRAQHOWRJ-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.56
Rot. Bonds4

About N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 140623070) has the molecular formula C23H39F4N5O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID140623070
Molecular FormulaC23H39F4N5O2
Molecular Weight493.59 g/mol
Exact Mass493.30
IUPAC NameN-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CC(/N=C(/NC(=O)C3CCC(C(F)(F)F)CC3)NC(C)(C)C)NN2)CC1F
InChIInChI=1S/C23H39F4N5O2/c1-22(2,3)30-21(29-20(33)13-5-8-15(9-6-13)23(25,26)27)28-19-12-17(31-32-19)14-7-10-18(34-4)16(24)11-14/h13-19,31-32H,5-12H2,1-4H3,(H2,28,29,30,33)
InChIKeyCHJCNFRAQHOWRJ-UHFFFAOYSA-N
XLogP3.56
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.56
H-Bond Donors ≤ 54
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-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 140623070) is N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is COC1CCC(C2CC(/N=C(/NC(=O)C3CCC(C(F)(F)F)CC3)NC(C)(C)C)NN2)CC1F.
What is the InChIKey of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is CHJCNFRAQHOWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F4N5O2/c1-22(2,3)30-21(29-20(33)13-5-8-15(9-6-13)23(25,26)27)28-19-12-17(31-32-19)14-7-10-18(34-4)16(24)11-14/h13-19,31-32H,5-12H2,1-4H3,(H2,28,29,30,33).
What are the key properties of N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-methoxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 140623070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).