tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate

C26H25F3N2O4 — CID 163266725

IUPACtert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)C1
InChIInChI=1S/C26H25F3N2O4/c1-25(2,3)35-24(33)30-19-14-31(15-19)23(32)17-7-12-21-16(13-17)5-4-6-22(21)34-20-10-8-18(9-11-20)26(27,28)29/h4-13,19H,14-15H2,1-3H3,(H,30,33)
InChIKeyRXOIWBVZQFTSCM-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.00
Rot. Bonds4

About tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate (PubChem CID 163266725) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate
PubChem CID163266725
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Nametert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)C1
InChIInChI=1S/C26H25F3N2O4/c1-25(2,3)35-24(33)30-19-14-31(15-19)23(32)17-7-12-21-16(13-17)5-4-6-22(21)34-20-10-8-18(9-11-20)26(27,28)29/h4-13,19H,14-15H2,1-3H3,(H,30,33)
InChIKeyRXOIWBVZQFTSCM-UHFFFAOYSA-N
XLogP6.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]acetamide
CID 163266717
(3-aminoazetidin-1-yl)-[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]methanone
CID 174178427
propane;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 163266760
[5-[4-(1,1-difluoroethyl)phenoxy]naphthalen-2-yl]-piperazin-1-ylmethanone
CID 174178429
ethane;[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266741
[6-(2-methoxyethyl)-2,6-diazaspiro[3.3]heptan-2-yl]-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]methanone
CID 163266718
[5-[4-[fluoro(diiodo)methyl]phenoxy]naphthalen-2-yl]-[3-[(2-fluoroethylamino)methyl]azetidin-1-yl]methanone
CID 167034833
N-[(1R)-1-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214236
N-cyano-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214031
N-(4-aminobutan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214020
3-hydroxy-3-[1-[[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylic acid
CID 155213895
N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate (CID 163266725) is tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)C1.
What is the InChIKey of tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate?
The InChIKey is RXOIWBVZQFTSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-25(2,3)35-24(33)30-19-14-31(15-19)23(32)17-7-12-21-16(13-17)5-4-6-22(21)34-20-10-8-18(9-11-20)26(27,28)29/h4-13,19H,14-15H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate has a molecular weight of 486.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 163266725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).