N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C22H31F6N3O2 — CID 130216577

IUPACN-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCCNCC(=O)N1CCC(CNC(=O)C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C22H31F6N3O2/c1-2-3-4-7-29-14-19(32)31-8-5-15(6-9-31)13-30-20(33)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10,12,15,18,29H,2-9,11,13-14H2,1H3,(H,30,33)
InChIKeyXLBAXYPPTTWAIF-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.12
Rot. Bonds9

About N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 130216577) has the molecular formula C22H31F6N3O2 and a molecular weight of 483.50 g/mol. Its IUPAC name is N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID130216577
Molecular FormulaC22H31F6N3O2
Molecular Weight483.50 g/mol
Exact Mass483.23
IUPAC NameN-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCCNCC(=O)N1CCC(CNC(=O)C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C22H31F6N3O2/c1-2-3-4-7-29-14-19(32)31-8-5-15(6-9-31)13-30-20(33)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10,12,15,18,29H,2-9,11,13-14H2,1H3,(H,30,33)
InChIKeyXLBAXYPPTTWAIF-UHFFFAOYSA-N
XLogP4.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]piperidine-4-carboxamide
CID 53506463
1-acetyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]piperidine-4-carboxamide
CID 72050206
2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 20589517
(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one
CID 58457839
(2S)-2-amino-5,5,5-trifluoro-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]pentanamide
CID 70086543
N-[[1-[2-(4-cyanopiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 89876504
4-ethyl-5,5-difluoro-2-(2-fluoroethylidene)-N-[2-(2-oxopiperazin-1-yl)ethyl]hex-3-enamide
CID 123946707
N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 130215982
(5R)-N-[[1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216094
N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216292
N-[[1-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]piperidin-4-yl]methyl]-3-fluoro-6-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216300
(3E,5E)-4,7,7,7-tetrafluoro-6-methyl-2-methylidene-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]hepta-3,5-dienamide
CID 130216336

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 130216577) is N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CCCCCNCC(=O)N1CCC(CNC(=O)C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1.
What is the InChIKey of N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is XLBAXYPPTTWAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F6N3O2/c1-2-3-4-7-29-14-19(32)31-8-5-15(6-9-31)13-30-20(33)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10,12,15,18,29H,2-9,11,13-14H2,1H3,(H,30,33).
What are the key properties of N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 130216577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).