3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide

C21H28F5N3O2 — CID 162553217

IUPAC3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC(F)=CC(C(=O)NCC2(F)CCN(CC(=O)N3CCCC3C(F)(F)F)CC2)C1
InChIInChI=1S/C21H28F5N3O2/c1-14-9-15(11-16(22)10-14)19(31)27-13-20(23)4-7-28(8-5-20)12-18(30)29-6-2-3-17(29)21(24,25)26/h10-11,15,17H,2-9,12-13H2,1H3,(H,27,31)
InChIKeyARGHCPQYQUFGKS-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.28
Rot. Bonds5

About 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide

3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 162553217) has the molecular formula C21H28F5N3O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID162553217
Molecular FormulaC21H28F5N3O2
Molecular Weight449.46 g/mol
Exact Mass449.21
IUPAC Name3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC(F)=CC(C(=O)NCC2(F)CCN(CC(=O)N3CCCC3C(F)(F)F)CC2)C1
InChIInChI=1S/C21H28F5N3O2/c1-14-9-15(11-16(22)10-14)19(31)27-13-20(23)4-7-28(8-5-20)12-18(30)29-6-2-3-17(29)21(24,25)26/h10-11,15,17H,2-9,12-13H2,1H3,(H,27,31)
InChIKeyARGHCPQYQUFGKS-UHFFFAOYSA-N
XLogP3.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one
CID 58457839
N-[[3-fluoro-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67889641
(2S,4S)-4-fluoro-N-[(4E)-4,5,7-trimethyl-3-propylocta-4,6-dienyl]pyrrolidine-2-carboxamide
CID 89770645
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
(3E,5E)-N-[[1-[[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]-6-fluoro-4-(trifluoromethyl)hepta-3,5-dienamide
CID 130216058
(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-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216442
N-[[1-[2-(pentylamino)acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216577
(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one
CID 139483884
(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 139483931
2-cyclohexyl-N-methyl-2-piperazin-1-yl-N-[(3Z)-3-[(E)-prop-1-enyl]-5-(trifluoromethyl)hexa-3,5-dienyl]acetamide
CID 141973052

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide (CID 162553217) is 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide is CC1=CC(F)=CC(C(=O)NCC2(F)CCN(CC(=O)N3CCCC3C(F)(F)F)CC2)C1.
What is the InChIKey of 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is ARGHCPQYQUFGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F5N3O2/c1-14-9-15(11-16(22)10-14)19(31)27-13-20(23)4-7-28(8-5-20)12-18(30)29-6-2-3-17(29)21(24,25)26/h10-11,15,17H,2-9,12-13H2,1H3,(H,27,31).
What are the key properties of 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide?
3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-fluoro-1-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]piperidin-4-yl]methyl]-5-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 162553217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).