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

C29H34ClF4N5O — CID 166058378

IUPAC1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
SMILESCC(NC1CCN(c2c(F)cccc2Cl)CC1)c1cn(C2CCCCO2)nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C29H34ClF4N5O/c1-19(36-21-12-14-38(15-13-21)27-24(30)9-6-10-25(27)31)22-18-39(26-11-4-5-16-40-26)37-28(22)35-17-20-7-2-3-8-23(20)29(32,33)34/h2-3,6-10,18-19,21,26,36H,4-5,11-17H2,1H3,(H,35,37)
InChIKeyBANFLNIIYKMLOG-UHFFFAOYSA-N
MW580.07 g/mol
LogP7.33
Rot. Bonds8

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

1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine (PubChem CID 166058378) has the molecular formula C29H34ClF4N5O and a molecular weight of 580.07 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
PubChem CID166058378
Molecular FormulaC29H34ClF4N5O
Molecular Weight580.07 g/mol
Exact Mass579.24
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
SMILESCC(NC1CCN(c2c(F)cccc2Cl)CC1)c1cn(C2CCCCO2)nc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C29H34ClF4N5O/c1-19(36-21-12-14-38(15-13-21)27-24(30)9-6-10-25(27)31)22-18-39(26-11-4-5-16-40-26)37-28(22)35-17-20-7-2-3-8-23(20)29(32,33)34/h2-3,6-10,18-19,21,26,36H,4-5,11-17H2,1H3,(H,35,37)
InChIKeyBANFLNIIYKMLOG-UHFFFAOYSA-N
XLogP7.33
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.07
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
CID 166058257
N-(3-chloro-2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 3931119
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
5-N-[(3R)-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 177358748
(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
2,5-dichloro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 79632925
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 154227419
N-[1-(2-fluorophenyl)ethyl]cyclooctanamine
CID 43080224
N-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-2-methylpropan-1-amine
CID 114068086

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The IUPAC name of 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) is 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine is CC(NC1CCN(c2c(F)cccc2Cl)CC1)c1cn(C2CCCCO2)nc1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The InChIKey is BANFLNIIYKMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF4N5O/c1-19(36-21-12-14-38(15-13-21)27-24(30)9-6-10-25(27)31)22-18-39(26-11-4-5-16-40-26)37-28(22)35-17-20-7-2-3-8-23(20)29(32,33)34/h2-3,6-10,18-19,21,26,36H,4-5,11-17H2,1H3,(H,35,37).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine has a molecular weight of 580.07 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine is sourced from PubChem (CID 166058378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).