N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide

C27H31F6N5O2S — CID 88872994

IUPACN-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide
SMILESO=[N+]([O-])c1ccc(N2CCC(NC(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F6N5O2S/c28-26(29,30)19-3-5-21(6-4-19)37-16-14-35(15-17-37)11-1-2-25(41)34-20-9-12-36(13-10-20)22-7-8-24(38(39)40)23(18-22)27(31,32)33/h3-8,18,20H,1-2,9-17H2,(H,34,41)
InChIKeyVZMOETSBPYQAOS-UHFFFAOYSA-N
MW603.63 g/mol
LogP6.12
Rot. Bonds8

About N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide

N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide (PubChem CID 88872994) has the molecular formula C27H31F6N5O2S and a molecular weight of 603.63 g/mol. Its IUPAC name is N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound NameN-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide
PubChem CID88872994
Molecular FormulaC27H31F6N5O2S
Molecular Weight603.63 g/mol
Exact Mass603.21
IUPAC NameN-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide
SMILESO=[N+]([O-])c1ccc(N2CCC(NC(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F6N5O2S/c28-26(29,30)19-3-5-21(6-4-19)37-16-14-35(15-17-37)11-1-2-25(41)34-20-9-12-36(13-10-20)22-7-8-24(38(39)40)23(18-22)27(31,32)33/h3-8,18,20H,1-2,9-17H2,(H,34,41)
InChIKeyVZMOETSBPYQAOS-UHFFFAOYSA-N
XLogP6.12
TPSA64.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.63
LogP ≤ 56.12
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]butanamide;methane
CID 157451214
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
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
5-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]pentan-2-one
CID 58576531
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-(4-methylphenyl)piperazin-1-yl]butanethioamide
CID 89025332
1-[4-[4-nitro-3-(trifluoromethyl)phenoxy]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576120
N-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 89025286
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
1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 88872729
3-[4-(4-tert-butylphenyl)-1,4-diazepan-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
CID 58577188
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide?
The IUPAC name of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide (CID 88872994) is N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide is O=[N+]([O-])c1ccc(N2CCC(NC(=S)CCCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide?
The InChIKey is VZMOETSBPYQAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O2S/c28-26(29,30)19-3-5-21(6-4-19)37-16-14-35(15-17-37)11-1-2-25(41)34-20-9-12-36(13-10-20)22-7-8-24(38(39)40)23(18-22)27(31,32)33/h3-8,18,20H,1-2,9-17H2,(H,34,41).
What are the key properties of N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide?
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide has a molecular weight of 603.63 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butanethioamide is sourced from PubChem (CID 88872994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).