1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine

C27H30F6N4O — CID 73354109

IUPAC1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine
SMILESCCCN1CCC(CNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F6N4O/c1-2-13-36-14-11-19(12-15-36)16-34-17-21-18-37(23-7-5-22(6-8-23)26(28,29)30)35-25(21)20-3-9-24(10-4-20)38-27(31,32)33/h3-10,18-19,34H,2,11-17H2,1H3
InChIKeyHCWUPKLBXSCJJG-UHFFFAOYSA-N
MW540.55 g/mol
LogP6.67
Rot. Bonds9

About 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine

1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine (PubChem CID 73354109) has the molecular formula C27H30F6N4O and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine
PubChem CID73354109
Molecular FormulaC27H30F6N4O
Molecular Weight540.55 g/mol
Exact Mass540.23
IUPAC Name1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine
SMILESCCCN1CCC(CNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H30F6N4O/c1-2-13-36-14-11-19(12-15-36)16-34-17-21-18-37(23-7-5-22(6-8-23)26(28,29)30)35-25(21)20-3-9-24(10-4-20)38-27(31,32)33/h3-10,18-19,34H,2,11-17H2,1H3
InChIKeyHCWUPKLBXSCJJG-UHFFFAOYSA-N
XLogP6.67
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
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CID 26325235
1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
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N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 122184691
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 880209
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
1-Allyl-3-[[3-(4-methoxyphenyl)-1-phenyl-pyrazol-4-yl]methyleneamino]thiourea
CID 6882821
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227
1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine (CID 73354109) is 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine is CCCN1CCC(CNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine?
The InChIKey is HCWUPKLBXSCJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O/c1-2-13-36-14-11-19(12-15-36)16-34-17-21-18-37(23-7-5-22(6-8-23)26(28,29)30)35-25(21)20-3-9-24(10-4-20)38-27(31,32)33/h3-10,18-19,34H,2,11-17H2,1H3.
What are the key properties of 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine?
1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine has a molecular weight of 540.55 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylpiperidin-4-yl)-N-[[3-[4-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 73354109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).