[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone

C25H26ClF4N3O3 — CID 50925366

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(Cl)ccc(OC(F)(F)F)c21
InChIInChI=1S/C25H26ClF4N3O3/c1-35-11-10-33-14-18(22-19(26)3-5-21(23(22)33)36-25(28,29)30)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-4-20(17)27/h2-5,12,14,16H,6-11,13,31H2,1H3
InChIKeyLOPDSNKBIPAMPD-UHFFFAOYSA-N
MW527.95 g/mol
LogP5.46
Rot. Bonds7

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone (PubChem CID 50925366) has the molecular formula C25H26ClF4N3O3 and a molecular weight of 527.95 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone
PubChem CID50925366
Molecular FormulaC25H26ClF4N3O3
Molecular Weight527.95 g/mol
Exact Mass527.16
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(Cl)ccc(OC(F)(F)F)c21
InChIInChI=1S/C25H26ClF4N3O3/c1-35-11-10-33-14-18(22-19(26)3-5-21(23(22)33)36-25(28,29)30)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-4-20(17)27/h2-5,12,14,16H,6-11,13,31H2,1H3
InChIKeyLOPDSNKBIPAMPD-UHFFFAOYSA-N
XLogP5.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Unii-1U7V49ntqg
CID 10091392
[1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl][(3R,5S)-3,4,5-trimethyl-1-piperazinyl]methanone
CID 49862666
ORG-28611 hydrochloride
CID 72941840
[1-(Cyclohexylmethyl)-7-methoxyindol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 49862565
[(3R,8aR)-3-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52941294
[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52943703
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
CID 52946094
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
CID 52949778
[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone
CID 11589652
7-methoxy-1-[2-(morpholin-4-yl)ethyl]-N-(2,2,5,5-tetramethylcyclohexyl)-1H-indole-3-carboxamide
CID 44316766
7-methoxy-1-(2-morpholin-4-ylethyl)-N-[(2S)-1-phenylpropan-2-yl]indole-3-carboxamide
CID 44316767
[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
CID 52941287

Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone (CID 50925366) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(Cl)ccc(OC(F)(F)F)c21.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone?
The InChIKey is LOPDSNKBIPAMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF4N3O3/c1-35-11-10-33-14-18(22-19(26)3-5-21(23(22)33)36-25(28,29)30)24(34)32-8-6-16(7-9-32)17-12-15(13-31)2-4-20(17)27/h2-5,12,14,16H,6-11,13,31H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone has a molecular weight of 527.95 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[4-chloro-1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone is sourced from PubChem (CID 50925366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).