N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C20H16ClF6N3O3 — CID 2922047

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H16ClF6N3O3/c21-14-3-1-12(19(22,23)24)9-15(14)28-18(31)11-5-7-29(8-6-11)16-4-2-13(20(25,26)27)10-17(16)30(32)33/h1-4,9-11H,5-8H2,(H,28,31)
InChIKeyGKHAGGSGQZUMBB-UHFFFAOYSA-N
MW495.81 g/mol
LogP6.14
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 2922047) has the molecular formula C20H16ClF6N3O3 and a molecular weight of 495.81 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID2922047
Molecular FormulaC20H16ClF6N3O3
Molecular Weight495.81 g/mol
Exact Mass495.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H16ClF6N3O3/c21-14-3-1-12(19(22,23)24)9-15(14)28-18(31)11-5-7-29(8-6-11)16-4-2-13(20(25,26)27)10-17(16)30(32)33/h1-4,9-11H,5-8H2,(H,28,31)
InChIKeyGKHAGGSGQZUMBB-UHFFFAOYSA-N
XLogP6.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.81
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 2922047) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is GKHAGGSGQZUMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF6N3O3/c21-14-3-1-12(19(22,23)24)9-15(14)28-18(31)11-5-7-29(8-6-11)16-4-2-13(20(25,26)27)10-17(16)30(32)33/h1-4,9-11H,5-8H2,(H,28,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 495.81 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 2922047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).