N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide

C17H28F4N4O — CID 165157019

IUPACN-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide
SMILESO=C(NC1CCC(CC2CCCC(F)C2)CN1)C1CCN(C(F)(F)F)N1
InChIInChI=1S/C17H28F4N4O/c18-13-3-1-2-11(9-13)8-12-4-5-15(22-10-12)23-16(26)14-6-7-25(24-14)17(19,20)21/h11-15,22,24H,1-10H2,(H,23,26)
InChIKeySBBYDZKESXVEGA-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.45
Rot. Bonds4

About N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide

N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide (PubChem CID 165157019) has the molecular formula C17H28F4N4O and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide
PubChem CID165157019
Molecular FormulaC17H28F4N4O
Molecular Weight380.43 g/mol
Exact Mass380.22
IUPAC NameN-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide
SMILESO=C(NC1CCC(CC2CCCC(F)C2)CN1)C1CCN(C(F)(F)F)N1
InChIInChI=1S/C17H28F4N4O/c18-13-3-1-2-11(9-13)8-12-4-5-15(22-10-12)23-16(26)14-6-7-25(24-14)17(19,20)21/h11-15,22,24H,1-10H2,(H,23,26)
InChIKeySBBYDZKESXVEGA-UHFFFAOYSA-N
XLogP2.45
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide?
The IUPAC name of N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide (CID 165157019) is N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide.
What is the SMILES notation for N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide?
The canonical SMILES for N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide is O=C(NC1CCC(CC2CCCC(F)C2)CN1)C1CCN(C(F)(F)F)N1.
What is the InChIKey of N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide?
The InChIKey is SBBYDZKESXVEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F4N4O/c18-13-3-1-2-11(9-13)8-12-4-5-15(22-10-12)23-16(26)14-6-7-25(24-14)17(19,20)21/h11-15,22,24H,1-10H2,(H,23,26).
What are the key properties of N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide?
N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-fluorocyclohexyl)methyl]piperidin-2-yl]-1-(trifluoromethyl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 165157019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).