4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane

C27H35ClF3N5O3 — CID 157451214

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
SMILESC.O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)NC1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31ClF3N5O3.CH4/c27-19-3-5-21(6-4-19)34-16-14-32(15-17-34)11-1-2-25(36)31-20-9-12-33(13-10-20)22-7-8-24(35(37)38)23(18-22)26(28,29)30;/h3-8,18,20H,1-2,9-17H2,(H,31,36);1H4
InChIKeyBSVBZDBXMATYAT-UHFFFAOYSA-N
MW570.06 g/mol
LogP5.59
Rot. Bonds8

About 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane

4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane (PubChem CID 157451214) has the molecular formula C27H35ClF3N5O3 and a molecular weight of 570.06 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
PubChem CID157451214
Molecular FormulaC27H35ClF3N5O3
Molecular Weight570.06 g/mol
Exact Mass569.24
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
SMILESC.O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)NC1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31ClF3N5O3.CH4/c27-19-3-5-21(6-4-19)34-16-14-32(15-17-34)11-1-2-25(36)31-20-9-12-33(13-10-20)22-7-8-24(35(37)38)23(18-22)26(28,29)30;/h3-8,18,20H,1-2,9-17H2,(H,31,36);1H4
InChIKeyBSVBZDBXMATYAT-UHFFFAOYSA-N
XLogP5.59
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.06
LogP ≤ 55.59
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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Related Compounds

N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide
CID 88872994
5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one
CID 58576531
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
methane;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butan-1-one
CID 157053049
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 89025286
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide;methane
CID 158663589
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354781
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 159987133
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
3-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58576766
4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]butan-1-one
CID 58577099

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane (CID 157451214) is 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane is C.O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)NC1CCN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane?
The InChIKey is BSVBZDBXMATYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N5O3.CH4/c27-19-3-5-21(6-4-19)34-16-14-32(15-17-34)11-1-2-25(36)31-20-9-12-33(13-10-20)22-7-8-24(35(37)38)23(18-22)26(28,29)30;/h3-8,18,20H,1-2,9-17H2,(H,31,36);1H4.
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane?
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane has a molecular weight of 570.06 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane is sourced from PubChem (CID 157451214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).