tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid

C30H33F3N6O6 — CID 129021633

IUPACtert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccc(N(C(=O)O)C(C)(C)C)nc3)nc2)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C30H33F3N6O6/c1-18(38-11-13-44-14-12-38)26(40)37-23-15-19(5-9-24(23)45-30(31,32)33)27(41)36-21-7-8-22(34-17-21)20-6-10-25(35-16-20)39(28(42)43)29(2,3)4/h5-10,15-18H,11-14H2,1-4H3,(H,36,41)(H,37,40)(H,42,43)
InChIKeyJFTNIHGNDDUQFF-UHFFFAOYSA-N
MW630.62 g/mol
LogP5.24
Rot. Bonds8

About tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid

tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid (PubChem CID 129021633) has the molecular formula C30H33F3N6O6 and a molecular weight of 630.62 g/mol. Its IUPAC name is tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid
PubChem CID129021633
Molecular FormulaC30H33F3N6O6
Molecular Weight630.62 g/mol
Exact Mass630.24
IUPAC Nametert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccc(N(C(=O)O)C(C)(C)C)nc3)nc2)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C30H33F3N6O6/c1-18(38-11-13-44-14-12-38)26(40)37-23-15-19(5-9-24(23)45-30(31,32)33)27(41)36-21-7-8-22(34-17-21)20-6-10-25(35-16-20)39(28(42)43)29(2,3)4/h5-10,15-18H,11-14H2,1-4H3,(H,36,41)(H,37,40)(H,42,43)
InChIKeyJFTNIHGNDDUQFF-UHFFFAOYSA-N
XLogP5.24
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid?
The IUPAC name of tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid (CID 129021633) is tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid is CC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccc(N(C(=O)O)C(C)(C)C)nc3)nc2)ccc1OC(F)(F)F)N1CCOCC1.
What is the InChIKey of tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid?
The InChIKey is JFTNIHGNDDUQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O6/c1-18(38-11-13-44-14-12-38)26(40)37-23-15-19(5-9-24(23)45-30(31,32)33)27(41)36-21-7-8-22(34-17-21)20-6-10-25(35-16-20)39(28(42)43)29(2,3)4/h5-10,15-18H,11-14H2,1-4H3,(H,36,41)(H,37,40)(H,42,43).
What are the key properties of tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid?
tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid has a molecular weight of 630.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 129021633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).