N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide

C30H42F3N5O2 — CID 11635438

IUPACN-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide
SMILESCCCCCCNC(=O)c1ccnc(N2CCN(C(=O)c3cc(NCCCCCC)ccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C30H42F3N5O2/c1-3-5-7-9-14-34-24-11-12-26(30(31,32)33)25(22-24)29(40)38-19-17-37(18-20-38)27-21-23(13-16-35-27)28(39)36-15-10-8-6-4-2/h11-13,16,21-22,34H,3-10,14-15,17-20H2,1-2H3,(H,36,39)
InChIKeyUMBGSUJPSPGPHI-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.37
Rot. Bonds14

About N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide

N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide (PubChem CID 11635438) has the molecular formula C30H42F3N5O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide
PubChem CID11635438
Molecular FormulaC30H42F3N5O2
Molecular Weight561.69 g/mol
Exact Mass561.33
IUPAC NameN-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide
SMILESCCCCCCNC(=O)c1ccnc(N2CCN(C(=O)c3cc(NCCCCCC)ccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C30H42F3N5O2/c1-3-5-7-9-14-34-24-11-12-26(30(31,32)33)25(22-24)29(40)38-19-17-37(18-20-38)27-21-23(13-16-35-27)28(39)36-15-10-8-6-4-2/h11-13,16,21-22,34H,3-10,14-15,17-20H2,1-2H3,(H,36,39)
InChIKeyUMBGSUJPSPGPHI-UHFFFAOYSA-N
XLogP6.37
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
2-(dipropylamino)-N-hexylpyridine-4-carboxamide;1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 143206082
N-pentyl-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 11213066
N-pentyl-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68737275
N-pentyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109048339
1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
CID 11328730
6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-pentylimidazo[1,2-b]pyridazine-2-carboxamide
CID 11691921
N-hexyl-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68737746
N-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]heptanamide
CID 66905780
N-pentyl-2-[4-(trifluoromethyl)anilino]pyridine-4-carboxamide
CID 109175363
1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 143206083

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide (CID 11635438) is N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide is CCCCCCNC(=O)c1ccnc(N2CCN(C(=O)c3cc(NCCCCCC)ccc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide?
The InChIKey is UMBGSUJPSPGPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N5O2/c1-3-5-7-9-14-34-24-11-12-26(30(31,32)33)25(22-24)29(40)38-19-17-37(18-20-38)27-21-23(13-16-35-27)28(39)36-15-10-8-6-4-2/h11-13,16,21-22,34H,3-10,14-15,17-20H2,1-2H3,(H,36,39).
What are the key properties of N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide?
N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 6.37, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[4-[5-(hexylamino)-2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 11635438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).