1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine

C26H29F6N5 — CID 166058257

IUPAC1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
SMILESCC(NC1CCN(c2c(F)cccc2C(F)F)CC1)c1cn(C)nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C26H29F6N5/c1-16(34-18-10-12-37(13-11-18)23-19(24(28)29)7-5-9-22(23)27)20-15-36(2)35-25(20)33-14-17-6-3-4-8-21(17)26(30,31)32/h3-9,15-16,18,24,34H,10-14H2,1-2H3,(H,33,35)
InChIKeyHNTKTQKNVQXURK-UHFFFAOYSA-N
MW525.54 g/mol
LogP6.45
Rot. Bonds8

About 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine

1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine (PubChem CID 166058257) has the molecular formula C26H29F6N5 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
PubChem CID166058257
Molecular FormulaC26H29F6N5
Molecular Weight525.54 g/mol
Exact Mass525.23
IUPAC Name1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
SMILESCC(NC1CCN(c2c(F)cccc2C(F)F)CC1)c1cn(C)nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C26H29F6N5/c1-16(34-18-10-12-37(13-11-18)23-19(24(28)29)7-5-9-22(23)27)20-15-36(2)35-25(20)33-14-17-6-3-4-8-21(17)26(30,31)32/h3-9,15-16,18,24,34H,10-14H2,1-2H3,(H,33,35)
InChIKeyHNTKTQKNVQXURK-UHFFFAOYSA-N
XLogP6.45
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
CID 166058378
1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
CID 166058338
(4S)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 150396276
N-[1-[3-[(2-cyclopropylphenyl)methylamino]-1-methylpyrazol-4-yl]ethyl]-1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-amine
CID 166058375
(4S)-2-cyclopropyl-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620194
1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine
CID 103079896
6-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-7-methyl-4-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydropyrazolo[4,5-d]pyrimidin-5-one
CID 166058328
(4R)-5-[1-[2-(difluoromethyl)-6-fluorophenyl]piperidin-4-yl]-4-methyl-7-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 142620128
1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine
CID 166058302
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 28716756
N-[1-[2-(trifluoromethyl)phenyl]ethyl]oxolan-3-amine
CID 80716875
5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 177358773

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The IUPAC name of 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine (CID 166058257) is 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The canonical SMILES for 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine is CC(NC1CCN(c2c(F)cccc2C(F)F)CC1)c1cn(C)nc1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The InChIKey is HNTKTQKNVQXURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5/c1-16(34-18-10-12-37(13-11-18)23-19(24(28)29)7-5-9-22(23)27)20-15-36(2)35-25(20)33-14-17-6-3-4-8-21(17)26(30,31)32/h3-9,15-16,18,24,34H,10-14H2,1-2H3,(H,33,35).
What are the key properties of 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine has a molecular weight of 525.54 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine is sourced from PubChem (CID 166058257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).