1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea

C27H25F3N4O5 — CID 162570273

IUPAC1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H]2CC[C@H]2c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2O)cc1C(F)(F)F
InChIInChI=1S/C27H25F3N4O5/c1-38-23-8-2-14(12-19(23)27(28,29)30)32-26(37)33-20-6-4-16(20)18-13-15(3-7-21(18)35)39-22-10-11-31-25-17(22)5-9-24(36)34-25/h2-3,7-8,10-13,16,20,35H,4-6,9H2,1H3,(H,31,34,36)(H2,32,33,37)/t16-,20+/m0/s1
InChIKeyFLQHSUSWRMTQEW-OXJNMPFZSA-N
MW542.51 g/mol
LogP5.56
Rot. Bonds6

About 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea

1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 162570273) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID162570273
Molecular FormulaC27H25F3N4O5
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC Name1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H]2CC[C@H]2c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2O)cc1C(F)(F)F
InChIInChI=1S/C27H25F3N4O5/c1-38-23-8-2-14(12-19(23)27(28,29)30)32-26(37)33-20-6-4-16(20)18-13-15(3-7-21(18)35)39-22-10-11-31-25-17(22)5-9-24(36)34-25/h2-3,7-8,10-13,16,20,35H,4-6,9H2,1H3,(H,31,34,36)(H2,32,33,37)/t16-,20+/m0/s1
InChIKeyFLQHSUSWRMTQEW-OXJNMPFZSA-N
XLogP5.56
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea (CID 162570273) is 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)N[C@@H]2CC[C@H]2c2cc(Oc3ccnc4c3CCC(=O)N4)ccc2O)cc1C(F)(F)F.
What is the InChIKey of 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FLQHSUSWRMTQEW-OXJNMPFZSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c1-38-23-8-2-14(12-19(23)27(28,29)30)32-26(37)33-20-6-4-16(20)18-13-15(3-7-21(18)35)39-22-10-11-31-25-17(22)5-9-24(36)34-25/h2-3,7-8,10-13,16,20,35H,4-6,9H2,1H3,(H,31,34,36)(H2,32,33,37)/t16-,20+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea?
1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.51 g/mol, XLogP of 5.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162570273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).