tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate

C25H29ClF2N4O4 — CID 135205339

IUPACtert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C25H29ClF2N4O4/c1-6-7-8-20(24(34)36-25(2,3)4)31-14-21(35-5)17(12-22(31)33)16-11-15(26)9-10-19(16)32-13-18(23(27)28)29-30-32/h9-14,20,23H,6-8H2,1-5H3
InChIKeyFLVMRPYIGVLXJX-UHFFFAOYSA-N
MW522.98 g/mol
LogP5.77
Rot. Bonds9

About tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate

tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate (PubChem CID 135205339) has the molecular formula C25H29ClF2N4O4 and a molecular weight of 522.98 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate
PubChem CID135205339
Molecular FormulaC25H29ClF2N4O4
Molecular Weight522.98 g/mol
Exact Mass522.18
IUPAC Nametert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIInChI=1S/C25H29ClF2N4O4/c1-6-7-8-20(24(34)36-25(2,3)4)31-14-21(35-5)17(12-22(31)33)16-11-15(26)9-10-19(16)32-13-18(23(27)28)29-30-32/h9-14,20,23H,6-8H2,1-5H3
InChIKeyFLVMRPYIGVLXJX-UHFFFAOYSA-N
XLogP5.77
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-quinoxalin-6-ylhexanamide
CID 135205951
4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-1-[1-(2-methylquinolin-6-yl)-2-oxopentan-3-yl]pyridin-2-one
CID 158279277
2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
CID 135205934
4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-1-[(3S)-1-[2-(difluoromethyl)indazol-5-yl]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
CID 147679116
4-[[(2S)-2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoyl]amino]-2-fluorobenzamide
CID 135205975
tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
CID 118978470
tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate
CID 168875319
4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]pentanoylamino]-2-fluorobenzamide
CID 135205430
butyl 2-[4-[5-chloro-2-(1,2,4-triazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
CID 150160816
(2S)-N-[4-(1-aminoethenyl)-3-fluorophenyl]-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanamide
CID 157299395
4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid
CID 175461433
4-[[(2S)-2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzoic acid
CID 168873663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate?
The IUPAC name of tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate (CID 135205339) is tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate?
The canonical SMILES for tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate is CCCCC(C(=O)OC(C)(C)C)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O.
What is the InChIKey of tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate?
The InChIKey is FLVMRPYIGVLXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N4O4/c1-6-7-8-20(24(34)36-25(2,3)4)31-14-21(35-5)17(12-22(31)33)16-11-15(26)9-10-19(16)32-13-18(23(27)28)29-30-32/h9-14,20,23H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate?
tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate has a molecular weight of 522.98 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]hexanoate is sourced from PubChem (CID 135205339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).