4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide

C22H25F3N6O3 — CID 45352864

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25F3N6O3/c23-22(24,25)17-4-5-18(19(13-17)31(33)34)28-9-11-30(12-10-28)21(32)27-15-16-3-6-20(26-14-16)29-7-1-2-8-29/h3-6,13-14H,1-2,7-12,15H2,(H,27,32)
InChIKeyNEZFBZQGWXLSRP-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.64
Rot. Bonds5

About 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide

4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide (PubChem CID 45352864) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
PubChem CID45352864
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H25F3N6O3/c23-22(24,25)17-4-5-18(19(13-17)31(33)34)28-9-11-30(12-10-28)21(32)27-15-16-3-6-20(26-14-16)29-7-1-2-8-29/h3-6,13-14H,1-2,7-12,15H2,(H,27,32)
InChIKeyNEZFBZQGWXLSRP-UHFFFAOYSA-N
XLogP3.64
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide (CID 45352864) is 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide is O=C(NCc1ccc(N2CCCC2)nc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?
The InChIKey is NEZFBZQGWXLSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c23-22(24,25)17-4-5-18(19(13-17)31(33)34)28-9-11-30(12-10-28)21(32)27-15-16-3-6-20(26-14-16)29-7-1-2-8-29/h3-6,13-14H,1-2,7-12,15H2,(H,27,32).
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide?
4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45352864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).