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

C30H33F3N6O3S — CID 150365618

IUPAC(3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CN(C(C)(C)C)C1
InChIInChI=1S/C30H33F3N6O3S/c1-29(2,3)38-16-19(27(40)34-4)14-20(17-38)36-28-35-15-24(30(31,32)33)26(37-28)23-18-39(25-13-9-8-12-22(23)25)43(41,42)21-10-6-5-7-11-21/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,34,40)(H,35,36,37)/t19-,20-/m1/s1
InChIKeyGWQKUCCNBGHQDO-WOJBJXKFSA-N
MW614.69 g/mol
LogP5.00
Rot. Bonds6

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

(3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide (PubChem CID 150365618) has the molecular formula C30H33F3N6O3S and a molecular weight of 614.69 g/mol. Its IUPAC name is (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide
PubChem CID150365618
Molecular FormulaC30H33F3N6O3S
Molecular Weight614.69 g/mol
Exact Mass614.23
IUPAC Name(3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CN(C(C)(C)C)C1
InChIInChI=1S/C30H33F3N6O3S/c1-29(2,3)38-16-19(27(40)34-4)14-20(17-38)36-28-35-15-24(30(31,32)33)26(37-28)23-18-39(25-13-9-8-12-22(23)25)43(41,42)21-10-6-5-7-11-21/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,34,40)(H,35,36,37)/t19-,20-/m1/s1
InChIKeyGWQKUCCNBGHQDO-WOJBJXKFSA-N
XLogP5.00
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide (CID 150365618) is (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide is CNC(=O)[C@@H]1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CN(C(C)(C)C)C1.
What is the InChIKey of (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide?
The InChIKey is GWQKUCCNBGHQDO-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H33F3N6O3S/c1-29(2,3)38-16-19(27(40)34-4)14-20(17-38)36-28-35-15-24(30(31,32)33)26(37-28)23-18-39(25-13-9-8-12-22(23)25)43(41,42)21-10-6-5-7-11-21/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,34,40)(H,35,36,37)/t19-,20-/m1/s1.
What are the key properties of (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide?
(3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide has a molecular weight of 614.69 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-tert-butyl-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 150365618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).