1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide

C26H38F4N4O2 — CID 143059560

IUPAC1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide
SMILESCCCC1C(C)CCN(C(=O)C(F)C(N)CC2=CC(F)C=C(F)C(F)=C2)C1C(=O)NC1CCNCC1
InChIInChI=1S/C26H38F4N4O2/c1-3-4-19-15(2)7-10-34(24(19)25(35)33-18-5-8-32-9-6-18)26(36)23(30)22(31)13-16-11-17(27)14-21(29)20(28)12-16/h11-12,14-15,17-19,22-24,32H,3-10,13,31H2,1-2H3,(H,33,35)
InChIKeyKPPXXKNIXCEMFW-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.55
Rot. Bonds8

About 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide

1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide (PubChem CID 143059560) has the molecular formula C26H38F4N4O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide
PubChem CID143059560
Molecular FormulaC26H38F4N4O2
Molecular Weight514.61 g/mol
Exact Mass514.29
IUPAC Name1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide
SMILESCCCC1C(C)CCN(C(=O)C(F)C(N)CC2=CC(F)C=C(F)C(F)=C2)C1C(=O)NC1CCNCC1
InChIInChI=1S/C26H38F4N4O2/c1-3-4-19-15(2)7-10-34(24(19)25(35)33-18-5-8-32-9-6-18)26(36)23(30)22(31)13-16-11-17(27)14-21(29)20(28)12-16/h11-12,14-15,17-19,22-24,32H,3-10,13,31H2,1-2H3,(H,33,35)
InChIKeyKPPXXKNIXCEMFW-UHFFFAOYSA-N
XLogP3.55
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide with MolForge

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Related Compounds

2-cyclopentyl-N-[(2R)-1-[4-(4,5-difluorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 58458002
6-[4-(5-Fluoro-2-methylhexa-2,4-dien-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 91601101
N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 130215982
N-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216442
2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide
CID 178010004
N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178010575
9-[[4-[(E)-4-methylpent-1-enyl]cyclohex-3-en-1-yl]methyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21926674
9-[[4-(4-Methylpent-1-enyl)cyclohex-3-en-1-yl]methyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69841609

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide?
The IUPAC name of 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide (CID 143059560) is 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide.
What is the SMILES notation for 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide?
The canonical SMILES for 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide is CCCC1C(C)CCN(C(=O)C(F)C(N)CC2=CC(F)C=C(F)C(F)=C2)C1C(=O)NC1CCNCC1.
What is the InChIKey of 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide?
The InChIKey is KPPXXKNIXCEMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F4N4O2/c1-3-4-19-15(2)7-10-34(24(19)25(35)33-18-5-8-32-9-6-18)26(36)23(30)22(31)13-16-11-17(27)14-21(29)20(28)12-16/h11-12,14-15,17-19,22-24,32H,3-10,13,31H2,1-2H3,(H,33,35).
What are the key properties of 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide?
1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-fluoro-4-(3,5,6-trifluorocyclohepta-1,4,6-trien-1-yl)butanoyl]-4-methyl-N-piperidin-4-yl-3-propylpiperidine-2-carboxamide is sourced from PubChem (CID 143059560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).