N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

C30H34F3N5OS — CID 44534592

IUPACN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)s1
InChIInChI=1S/C30H34F3N5OS/c1-37-25(16-28(36-37)30(31,32)33)26-10-11-27(40-26)29(39)35-21-8-6-19(7-9-21)18-38-14-12-20(13-15-38)23-17-34-24-5-3-2-4-22(23)24/h2-5,10-11,16-17,19-21,34H,6-9,12-15,18H2,1H3,(H,35,39)
InChIKeySTTPJAOIZAKJFB-UHFFFAOYSA-N
MW569.70 g/mol
LogP6.82
Rot. Bonds6

About N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 44534592) has the molecular formula C30H34F3N5OS and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
PubChem CID44534592
Molecular FormulaC30H34F3N5OS
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC NameN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)s1
InChIInChI=1S/C30H34F3N5OS/c1-37-25(16-28(36-37)30(31,32)33)26-10-11-27(40-26)29(39)35-21-8-6-19(7-9-21)18-38-14-12-20(13-15-38)23-17-34-24-5-3-2-4-22(23)24/h2-5,10-11,16-17,19-21,34H,6-9,12-15,18H2,1H3,(H,35,39)
InChIKeySTTPJAOIZAKJFB-UHFFFAOYSA-N
XLogP6.82
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (CID 44534592) is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)s1.
What is the InChIKey of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is STTPJAOIZAKJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5OS/c1-37-25(16-28(36-37)30(31,32)33)26-10-11-27(40-26)29(39)35-21-8-6-19(7-9-21)18-38-14-12-20(13-15-38)23-17-34-24-5-3-2-4-22(23)24/h2-5,10-11,16-17,19-21,34H,6-9,12-15,18H2,1H3,(H,35,39).
What are the key properties of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 44534592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).