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

C21H33ClF3N5O — CID 140623015

IUPAC4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N\CC1CC1)NC1CC(C2CC(F)CC(F)C2)NN1)C1CCC(Cl)C(F)C1
InChIInChI=1S/C21H33ClF3N5O/c22-16-4-3-12(7-17(16)25)20(31)28-21(26-10-11-1-2-11)27-19-9-18(29-30-19)13-5-14(23)8-15(24)6-13/h11-19,29-30H,1-10H2,(H2,26,27,28,31)
InChIKeyCFXMXWLDHATOMV-UHFFFAOYSA-N
MW463.98 g/mol
LogP2.87
Rot. Bonds5

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

4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623015) has the molecular formula C21H33ClF3N5O and a molecular weight of 463.98 g/mol. Its IUPAC name is 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
PubChem CID140623015
Molecular FormulaC21H33ClF3N5O
Molecular Weight463.98 g/mol
Exact Mass463.23
IUPAC Name4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
SMILESO=C(N/C(=N\CC1CC1)NC1CC(C2CC(F)CC(F)C2)NN1)C1CCC(Cl)C(F)C1
InChIInChI=1S/C21H33ClF3N5O/c22-16-4-3-12(7-17(16)25)20(31)28-21(26-10-11-1-2-11)27-19-9-18(29-30-19)13-5-14(23)8-15(24)6-13/h11-19,29-30H,1-10H2,(H2,26,27,28,31)
InChIKeyCFXMXWLDHATOMV-UHFFFAOYSA-N
XLogP2.87
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.98
LogP ≤ 52.87
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-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623015) is 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is O=C(N/C(=N\CC1CC1)NC1CC(C2CC(F)CC(F)C2)NN1)C1CCC(Cl)C(F)C1.
What is the InChIKey of 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is CFXMXWLDHATOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClF3N5O/c22-16-4-3-12(7-17(16)25)20(31)28-21(26-10-11-1-2-11)27-19-9-18(29-30-19)13-5-14(23)8-15(24)6-13/h11-19,29-30H,1-10H2,(H2,26,27,28,31).
What are the key properties of 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 463.98 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-(cyclopropylmethyl)-N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).