(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide

C20H21F3N6O — CID 162669864

IUPAC(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C20H21F3N6O/c1-24-18(30)11-6-12(8-25-7-11)28-19-27-10-15(20(21,22)23)17(29-19)14-9-26-16-5-3-2-4-13(14)16/h2-5,9-12,25-26H,6-8H2,1H3,(H,24,30)(H,27,28,29)/t11-,12+/m0/s1
InChIKeyQWTLJZSIFBCFBX-NWDGAFQWSA-N
MW418.42 g/mol
LogP2.78
Rot. Bonds4

About (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide

(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide (PubChem CID 162669864) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide
PubChem CID162669864
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C20H21F3N6O/c1-24-18(30)11-6-12(8-25-7-11)28-19-27-10-15(20(21,22)23)17(29-19)14-9-26-16-5-3-2-4-13(14)16/h2-5,9-12,25-26H,6-8H2,1H3,(H,24,30)(H,27,28,29)/t11-,12+/m0/s1
InChIKeyQWTLJZSIFBCFBX-NWDGAFQWSA-N
XLogP2.78
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide (CID 162669864) is (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide is CNC(=O)[C@@H]1CNC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide?
The InChIKey is QWTLJZSIFBCFBX-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-24-18(30)11-6-12(8-25-7-11)28-19-27-10-15(20(21,22)23)17(29-19)14-9-26-16-5-3-2-4-13(14)16/h2-5,9-12,25-26H,6-8H2,1H3,(H,24,30)(H,27,28,29)/t11-,12+/m0/s1.
What are the key properties of (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide?
(3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 162669864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).