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

C32H37F6N7O2 — CID 53321783

IUPACtert-butyl 3-[methyl-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate
SMILESCN(c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H37F6N7O2/c1-30(2,3)47-29(46)45-16-6-7-22(19-45)43(4)28-41-25-14-18-44(27-24(32(36,37)38)8-5-15-39-27)17-13-23(25)26(42-28)40-21-11-9-20(10-12-21)31(33,34)35/h5,8-12,15,22H,6-7,13-14,16-19H2,1-4H3,(H,40,41,42)
InChIKeyUYKWYCSLAOFZHJ-UHFFFAOYSA-N
MW665.68 g/mol
LogP7.09
Rot. Bonds5

About tert-butyl 3-[methyl-[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-[methyl-[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 53321783) has the molecular formula C32H37F6N7O2 and a molecular weight of 665.68 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[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-[methyl-[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 CID53321783
Molecular FormulaC32H37F6N7O2
Molecular Weight665.68 g/mol
Exact Mass665.29
IUPAC Nametert-butyl 3-[methyl-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]amino]piperidine-1-carboxylate
SMILESCN(c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H37F6N7O2/c1-30(2,3)47-29(46)45-16-6-7-22(19-45)43(4)28-41-25-14-18-44(27-24(32(36,37)38)8-5-15-39-27)17-13-23(25)26(42-28)40-21-11-9-20(10-12-21)31(33,34)35/h5,8-12,15,22H,6-7,13-14,16-19H2,1-4H3,(H,40,41,42)
InChIKeyUYKWYCSLAOFZHJ-UHFFFAOYSA-N
XLogP7.09
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.68
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[methyl-[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-[methyl-[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-[methyl-[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 53321783) is tert-butyl 3-[methyl-[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-[methyl-[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-[methyl-[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 CN(c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl-[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 UYKWYCSLAOFZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N7O2/c1-30(2,3)47-29(46)45-16-6-7-22(19-45)43(4)28-41-25-14-18-44(27-24(32(36,37)38)8-5-15-39-27)17-13-23(25)26(42-28)40-21-11-9-20(10-12-21)31(33,34)35/h5,8-12,15,22H,6-7,13-14,16-19H2,1-4H3,(H,40,41,42).
What are the key properties of tert-butyl 3-[methyl-[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-[methyl-[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 665.68 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl-[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 53321783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).