[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

C24H18F6N2O4 — CID 170081039

IUPAC[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)cn1)C(F)(F)F
InChIInChI=1S/C24H18F6N2O4/c1-13(23(25,26)27)35-21(33)19-9-7-17(11-31-19)15-3-5-16(6-4-15)18-8-10-20(32-12-18)22(34)36-14(2)24(28,29)30/h3-14H,1-2H3/t13-,14-/m0/s1
InChIKeyYXDPBYGTVQFQEP-KBPBESRZSA-N
MW512.41 g/mol
LogP6.03
Rot. Bonds6

About [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (PubChem CID 170081039) has the molecular formula C24H18F6N2O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
PubChem CID170081039
Molecular FormulaC24H18F6N2O4
Molecular Weight512.41 g/mol
Exact Mass512.12
IUPAC Name[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)cn1)C(F)(F)F
InChIInChI=1S/C24H18F6N2O4/c1-13(23(25,26)27)35-21(33)19-9-7-17(11-31-19)15-3-5-16(6-4-15)18-8-10-20(32-12-18)22(34)36-14(2)24(28,29)30/h3-14H,1-2H3/t13-,14-/m0/s1
InChIKeyYXDPBYGTVQFQEP-KBPBESRZSA-N
XLogP6.03
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (CID 170081039) is [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is C[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)cn1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
The InChIKey is YXDPBYGTVQFQEP-KBPBESRZSA-N. The full InChI is InChI=1S/C24H18F6N2O4/c1-13(23(25,26)27)35-21(33)19-9-7-17(11-31-19)15-3-5-16(6-4-15)18-8-10-20(32-12-18)22(34)36-14(2)24(28,29)30/h3-14H,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?
[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate has a molecular weight of 512.41 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170081039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).