N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide

C20H29F3N2O — CID 143384376

IUPACN-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCC(C)(C)CCN1CC[C@@H](CNC(=O)C2=CC(F)=CCC(F)=C2)[C@@H](F)C1
InChIInChI=1S/C20H29F3N2O/c1-20(2,3)7-9-25-8-6-14(18(23)13-25)12-24-19(26)15-10-16(21)4-5-17(22)11-15/h4,10-11,14,18H,5-9,12-13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyZLTCQQMIFZOITH-KSSFIOAISA-N
MW370.46 g/mol
LogP4.24
Rot. Bonds5

About N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide

N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 143384376) has the molecular formula C20H29F3N2O and a molecular weight of 370.46 g/mol. Its IUPAC name is N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID143384376
Molecular FormulaC20H29F3N2O
Molecular Weight370.46 g/mol
Exact Mass370.22
IUPAC NameN-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCC(C)(C)CCN1CC[C@@H](CNC(=O)C2=CC(F)=CCC(F)=C2)[C@@H](F)C1
InChIInChI=1S/C20H29F3N2O/c1-20(2,3)7-9-25-8-6-14(18(23)13-25)12-24-19(26)15-10-16(21)4-5-17(22)11-15/h4,10-11,14,18H,5-9,12-13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyZLTCQQMIFZOITH-KSSFIOAISA-N
XLogP4.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E,2E)-2-ethylidene-4-fluoro-N-[[4-[(2Z,4Z)-hepta-2,4,6-trienyl]piperidin-4-yl]methyl]hex-3-en-5-ynamide
CID 88891993
N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123247620
3,9-dimethyl-2-(piperidin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123843475
(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
(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide
CID 143384378
6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide
CID 143384389
2,2,2-trifluoro-N-[(3E)-4-piperidin-4-yl-2-propan-2-ylidenehexa-3,5-dienyl]acetamide
CID 144211466
(3E)-2-methyl-4-methylidene-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
CID 144747398
N-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methyl]pentalene-1-carboxamide
CID 160041234
(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
CID 163957088
4,4-dimethyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
CID 71983929
(E)-4,4-dimethyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
CID 75408169

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide (CID 143384376) is N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide is CC(C)(C)CCN1CC[C@@H](CNC(=O)C2=CC(F)=CCC(F)=C2)[C@@H](F)C1.
What is the InChIKey of N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is ZLTCQQMIFZOITH-KSSFIOAISA-N. The full InChI is InChI=1S/C20H29F3N2O/c1-20(2,3)7-9-25-8-6-14(18(23)13-25)12-24-19(26)15-10-16(21)4-5-17(22)11-15/h4,10-11,14,18H,5-9,12-13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1.
What are the key properties of N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide?
N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 370.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3,6-difluorocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 143384376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).