N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide

C26H33F4N7OS — CID 157048298

IUPACN-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCc2nnc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)s2)CC1
InChIInChI=1S/C26H33F4N7OS/c1-35-9-6-16(7-10-35)24(38)31-13-23-33-34-25(39-23)22-12-17-19(32-20-8-11-36(2)14-18(20)27)4-3-5-21(17)37(22)15-26(28,29)30/h3-5,12,16,18,20,32H,6-11,13-15H2,1-2H3,(H,31,38)/t18-,20+/m0/s1
InChIKeyNAAVJIVXQNJOGQ-AZUAARDMSA-N
MW567.66 g/mol
LogP4.13
Rot. Bonds7

About N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide

N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide (PubChem CID 157048298) has the molecular formula C26H33F4N7OS and a molecular weight of 567.66 g/mol. Its IUPAC name is N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide
PubChem CID157048298
Molecular FormulaC26H33F4N7OS
Molecular Weight567.66 g/mol
Exact Mass567.24
IUPAC NameN-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)NCc2nnc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)s2)CC1
InChIInChI=1S/C26H33F4N7OS/c1-35-9-6-16(7-10-35)24(38)31-13-23-33-34-25(39-23)22-12-17-19(32-20-8-11-36(2)14-18(20)27)4-3-5-21(17)37(22)15-26(28,29)30/h3-5,12,16,18,20,32H,6-11,13-15H2,1-2H3,(H,31,38)/t18-,20+/m0/s1
InChIKeyNAAVJIVXQNJOGQ-AZUAARDMSA-N
XLogP4.13
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate
CID 157047216
2,2-difluoro-N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]cyclopropane-1-carboxamide
CID 157047195
benzyl N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-N-methylcarbamate
CID 166562355
N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]pyridine-2-carboxamide
CID 157047807
N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 157047890
N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide
CID 157047738
N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 166562375
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264
5-chloro-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-3-carboxamide
CID 157047830
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
1-tert-butyl-N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazole-4-carboxamide
CID 157047378

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide (CID 157048298) is N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)NCc2nnc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)s2)CC1.
What is the InChIKey of N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is NAAVJIVXQNJOGQ-AZUAARDMSA-N. The full InChI is InChI=1S/C26H33F4N7OS/c1-35-9-6-16(7-10-35)24(38)31-13-23-33-34-25(39-23)22-12-17-19(32-20-8-11-36(2)14-18(20)27)4-3-5-21(17)37(22)15-26(28,29)30/h3-5,12,16,18,20,32H,6-11,13-15H2,1-2H3,(H,31,38)/t18-,20+/m0/s1.
What are the key properties of N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide?
N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 567.66 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 157048298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).