N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C21H21F3N4O2 — CID 156814206

IUPACN-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1c(C2CCOCC2)[nH]c2ccc(CNC(=O)c3cnc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C21H21F3N4O2/c1-12-16-8-13(2-3-17(16)28-18(12)14-4-6-30-7-5-14)9-25-19(29)15-10-26-20(27-11-15)21(22,23)24/h2-3,8,10-11,14,28H,4-7,9H2,1H3,(H,25,29)
InChIKeyDULKYURIYJBVQJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.11
Rot. Bonds4

About N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 156814206) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID156814206
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1c(C2CCOCC2)[nH]c2ccc(CNC(=O)c3cnc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C21H21F3N4O2/c1-12-16-8-13(2-3-17(16)28-18(12)14-4-6-30-7-5-14)9-25-19(29)15-10-26-20(27-11-15)21(22,23)24/h2-3,8,10-11,14,28H,4-7,9H2,1H3,(H,25,29)
InChIKeyDULKYURIYJBVQJ-UHFFFAOYSA-N
XLogP4.11
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 156814046
(Z,2E)-4-amino-2-(aminomethylidene)-N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]but-3-enamide
CID 166682767
3-(5-methyl-1,3-thiazol-2-yl)-5-[(3R)-oxolan-3-yl]oxy-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 121397360
3-methyl-2-(oxan-4-yl)-1H-indole
CID 156814176
ethane;N-[[2-(2-methoxyphenyl)-3-methyl-1H-indol-5-yl]methyl]-4-methylpyrimidine-5-carboxamide;4-methyl-N-[[3-methyl-2-(1-methylpiperidin-4-yl)-1H-indol-5-yl]methyl]pyrimidine-5-carboxamide;molecular hydrogen
CID 156814121
3-methyl-2-(oxan-4-yl)-1H-indole-5-carbonitrile
CID 156814215
2-hydroxy-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide;hydrochloride
CID 135514495
N-[(2-methyl-1H-indol-5-yl)methyl]-3-(oxolan-3-yl)-1,2-oxazole-5-carboxamide
CID 123750743
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 26390650
3-(5-ethyl-1,3-thiazol-2-yl)-5-[[(3R)-oxolan-3-yl]methoxy]-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 145096560
N-[[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 56865929
2-(cyclopentylamino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109249735

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 156814206) is N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is Cc1c(C2CCOCC2)[nH]c2ccc(CNC(=O)c3cnc(C(F)(F)F)nc3)cc12.
What is the InChIKey of N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is DULKYURIYJBVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-16-8-13(2-3-17(16)28-18(12)14-4-6-30-7-5-14)9-25-19(29)15-10-26-20(27-11-15)21(22,23)24/h2-3,8,10-11,14,28H,4-7,9H2,1H3,(H,25,29).
What are the key properties of N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-2-(oxan-4-yl)-1H-indol-5-yl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 156814206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).