tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate

C31H35F6N7O2 — CID 53319165

IUPACtert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C31H35F6N7O2/c1-29(2,3)46-28(45)44-15-5-6-21(18-44)40-27-41-24-13-17-43(26-23(31(35,36)37)7-4-14-38-26)16-12-22(24)25(42-27)39-20-10-8-19(9-11-20)30(32,33)34/h4,7-11,14,21H,5-6,12-13,15-18H2,1-3H3,(H2,39,40,41,42)
InChIKeyCJEGOASZCHMBGO-UHFFFAOYSA-N
MW651.66 g/mol
LogP7.07
Rot. Bonds5

About tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 53319165) has the molecular formula C31H35F6N7O2 and a molecular weight of 651.66 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate
PubChem CID53319165
Molecular FormulaC31H35F6N7O2
Molecular Weight651.66 g/mol
Exact Mass651.28
IUPAC Nametert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C31H35F6N7O2/c1-29(2,3)46-28(45)44-15-5-6-21(18-44)40-27-41-24-13-17-43(26-23(31(35,36)37)7-4-14-38-26)16-12-22(24)25(42-27)39-20-10-8-19(9-11-20)30(32,33)34/h4,7-11,14,21H,5-6,12-13,15-18H2,1-3H3,(H2,39,40,41,42)
InChIKeyCJEGOASZCHMBGO-UHFFFAOYSA-N
XLogP7.07
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate (CID 53319165) is tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1.
What is the InChIKey of tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CJEGOASZCHMBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F6N7O2/c1-29(2,3)46-28(45)44-15-5-6-21(18-44)40-27-41-24-13-17-43(26-23(31(35,36)37)7-4-14-38-26)16-12-22(24)25(42-27)39-20-10-8-19(9-11-20)30(32,33)34/h4,7-11,14,21H,5-6,12-13,15-18H2,1-3H3,(H2,39,40,41,42).
What are the key properties of tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 651.66 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 53319165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).