N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide

C19H19ClF3N5O — CID 171805490

IUPACN-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2ccc3c(c2)c2ncnc(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C19H19ClF3N5O/c1-27-6-4-11(5-7-27)18(29)26-12-2-3-14-13(8-12)15-16(17(20)25-10-24-15)28(14)9-19(21,22)23/h2-3,8,10-11H,4-7,9H2,1H3,(H,26,29)
InChIKeyQSEUBURBDHVXGH-UHFFFAOYSA-N
MW425.84 g/mol
LogP4.08
Rot. Bonds3

About N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide

N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 171805490) has the molecular formula C19H19ClF3N5O and a molecular weight of 425.84 g/mol. Its IUPAC name is N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
PubChem CID171805490
Molecular FormulaC19H19ClF3N5O
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC NameN-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
SMILESCN1CCC(C(=O)Nc2ccc3c(c2)c2ncnc(Cl)c2n3CC(F)(F)F)CC1
InChIInChI=1S/C19H19ClF3N5O/c1-27-6-4-11(5-7-27)18(29)26-12-2-3-14-13(8-12)15-16(17(20)25-10-24-15)28(14)9-19(21,22)23/h2-3,8,10-11H,4-7,9H2,1H3,(H,26,29)
InChIKeyQSEUBURBDHVXGH-UHFFFAOYSA-N
XLogP4.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]pyridine-4-carboxamide
CID 171805321
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
CID 171805423
N-(3,4-dimethylphenyl)-1-methylpiperidine-4-carboxamide
CID 95968051
7-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 171805451
1-acetyl-N-(9-ethylcarbazol-3-yl)piperidine-4-carboxamide
CID 17127014
N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892451
1-[(3-chlorophenyl)methyl]-N-(9-ethylcarbazol-3-yl)piperidine-4-carboxamide
CID 45008831
N-(3-chloro-4-methylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859260
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
N-(4-acetylphenyl)-1-methylpiperidine-4-carboxamide
CID 59145520
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(cyclopropanecarbonylamino)-1-(2,2,2-trifluoroethyl)indazole-3-carboxamide
CID 11510364
N-(3-chloro-4-methylphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344122

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide (CID 171805490) is N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2ccc3c(c2)c2ncnc(Cl)c2n3CC(F)(F)F)CC1.
What is the InChIKey of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is QSEUBURBDHVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O/c1-27-6-4-11(5-7-27)18(29)26-12-2-3-14-13(8-12)15-16(17(20)25-10-24-15)28(14)9-19(21,22)23/h2-3,8,10-11H,4-7,9H2,1H3,(H,26,29).
What are the key properties of N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide?
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 425.84 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171805490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).