N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide

C16H18F3N3O3 — CID 47072294

IUPACN-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)13-9-12(22(24)25)3-4-14(13)21-7-5-11(6-8-21)20-15(23)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,20,23)
InChIKeyTVNVZHRXSUGKGH-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.11
Rot. Bonds4

About N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide

N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 47072294) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
PubChem CID47072294
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC NameN-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
SMILESO=C(NC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)13-9-12(22(24)25)3-4-14(13)21-7-5-11(6-8-21)20-15(23)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,20,23)
InChIKeyTVNVZHRXSUGKGH-UHFFFAOYSA-N
XLogP3.11
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55705510
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
5-nitro-2-pyrrolidin-1-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55962716
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide (CID 47072294) is N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide is O=C(NC1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)C1CC1.
What is the InChIKey of N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide?
The InChIKey is TVNVZHRXSUGKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c17-16(18,19)13-9-12(22(24)25)3-4-14(13)21-7-5-11(6-8-21)20-15(23)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,20,23).
What are the key properties of N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide?
N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 357.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 47072294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).