tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C26H28ClFN4O2 — CID 172591372

IUPACtert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3cccc(-c4ccc(F)cc4)c3)n2)C1
InChIInChI=1S/C26H28ClFN4O2/c1-26(2,3)34-25(33)32-13-5-8-21(16-32)30-24-29-15-22(27)23(31-24)19-7-4-6-18(14-19)17-9-11-20(28)12-10-17/h4,6-7,9-12,14-15,21H,5,8,13,16H2,1-3H3,(H,29,30,31)/t21-/m0/s1
InChIKeyBWNDNVIOEJBJTN-NRFANRHFSA-N
MW482.99 g/mol
LogP6.41
Rot. Bonds4

About tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 172591372) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID172591372
Molecular FormulaC26H28ClFN4O2
Molecular Weight482.99 g/mol
Exact Mass482.19
IUPAC Nametert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3cccc(-c4ccc(F)cc4)c3)n2)C1
InChIInChI=1S/C26H28ClFN4O2/c1-26(2,3)34-25(33)32-13-5-8-21(16-32)30-24-29-15-22(27)23(31-24)19-7-4-6-18(14-19)17-9-11-20(28)12-10-17/h4,6-7,9-12,14-15,21H,5,8,13,16H2,1-3H3,(H,29,30,31)/t21-/m0/s1
InChIKeyBWNDNVIOEJBJTN-NRFANRHFSA-N
XLogP6.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 172591372) is tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3cccc(-c4ccc(F)cc4)c3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is BWNDNVIOEJBJTN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-26(2,3)34-25(33)32-13-5-8-21(16-32)30-24-29-15-22(27)23(31-24)19-7-4-6-18(14-19)17-9-11-20(28)12-10-17/h4,6-7,9-12,14-15,21H,5,8,13,16H2,1-3H3,(H,29,30,31)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 482.99 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172591372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).