(1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate

C23H25ClF3N7O2 — CID 118625153

IUPAC(1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate
SMILESCC(C)(C)N1CC(OC(=O)Nc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C23H25ClF3N7O2/c1-22(2,3)34-10-15(11-34)36-21(35)30-13-6-4-12(5-7-13)18-16(23(25,26)27)8-14(9-17(18)24)29-20-31-19(28)32-33-20/h4-9,15H,10-11H2,1-3H3,(H,30,35)(H4,28,29,31,32,33)
InChIKeyUSCGPCZHDBVRCZ-UHFFFAOYSA-N
MW523.95 g/mol
LogP5.50
Rot. Bonds5

About (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate

(1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate (PubChem CID 118625153) has the molecular formula C23H25ClF3N7O2 and a molecular weight of 523.95 g/mol. Its IUPAC name is (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Name(1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate
PubChem CID118625153
Molecular FormulaC23H25ClF3N7O2
Molecular Weight523.95 g/mol
Exact Mass523.17
IUPAC Name(1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate
SMILESCC(C)(C)N1CC(OC(=O)Nc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1
InChIInChI=1S/C23H25ClF3N7O2/c1-22(2,3)34-10-15(11-34)36-21(35)30-13-6-4-12(5-7-13)18-16(23(25,26)27)8-14(9-17(18)24)29-20-31-19(28)32-33-20/h4-9,15H,10-11H2,1-3H3,(H,30,35)(H4,28,29,31,32,33)
InChIKeyUSCGPCZHDBVRCZ-UHFFFAOYSA-N
XLogP5.50
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate?
The IUPAC name of (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate (CID 118625153) is (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate.
What is the SMILES notation for (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate?
The canonical SMILES for (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate is CC(C)(C)N1CC(OC(=O)Nc2ccc(-c3c(Cl)cc(Nc4n[nH]c(N)n4)cc3C(F)(F)F)cc2)C1.
What is the InChIKey of (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate?
The InChIKey is USCGPCZHDBVRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N7O2/c1-22(2,3)34-10-15(11-34)36-21(35)30-13-6-4-12(5-7-13)18-16(23(25,26)27)8-14(9-17(18)24)29-20-31-19(28)32-33-20/h4-9,15H,10-11H2,1-3H3,(H,30,35)(H4,28,29,31,32,33).
What are the key properties of (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate?
(1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate has a molecular weight of 523.95 g/mol, XLogP of 5.50, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylazetidin-3-yl) N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 118625153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).