N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate

C22H25F3N3O5- — CID 154502006

IUPACN-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](C(=O)Nc1ccc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C22H26F3N3O5/c1-6-16(28(20(30)31)21(3,4)5)19(29)27-14-8-10-18(26-12-14)32-15-9-7-13(2)17(11-15)33-22(23,24)25/h7-12,16H,6H2,1-5H3,(H,27,29)(H,30,31)/p-1/t16-/m1/s1
InChIKeyKRUCUMJSSVBZIE-MRXNPFEDSA-M
MW468.45 g/mol
LogP4.24
Rot. Bonds7

About N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate

N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 154502006) has the molecular formula C22H25F3N3O5- and a molecular weight of 468.45 g/mol. Its IUPAC name is N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID154502006
Molecular FormulaC22H25F3N3O5-
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC NameN-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](C(=O)Nc1ccc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1)N(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C22H26F3N3O5/c1-6-16(28(20(30)31)21(3,4)5)19(29)27-14-8-10-18(26-12-14)32-15-9-7-13(2)17(11-15)33-22(23,24)25/h7-12,16H,6H2,1-5H3,(H,27,29)(H,30,31)/p-1/t16-/m1/s1
InChIKeyKRUCUMJSSVBZIE-MRXNPFEDSA-M
XLogP4.24
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
CID 123754892
N-tert-butyl-N-[(2R)-1-[[6-(5-methoxy-2-methylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 86673590
[(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate
CID 152744005
N-tert-butyl-N-[(2R)-1-oxo-1-[[6-[(3-propan-2-yl-1,2-benzoxazol-4-yl)oxy]-3-pyridinyl]amino]butan-2-yl]carbamate
CID 86698420
tert-butyl-[(2R)-1-[[6-(4-cyano-3-prop-1-en-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamic acid
CID 89154802
N-tert-butyl-N-[1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]carbamoyl]cyclopropyl]carbamate
CID 131746325
tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
CID 70975813
(2S)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2-methylbutanamide
CID 67235584
[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
CID 67235867
2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
CID 123576832
(2R)-2-amino-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]propanamide;dihydrochloride
CID 119849043
2-amino-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-methylpentanamide
CID 119849108

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate (CID 154502006) is N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate is CC[C@H](C(=O)Nc1ccc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1)N(C(=O)[O-])C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is KRUCUMJSSVBZIE-MRXNPFEDSA-M. The full InChI is InChI=1S/C22H26F3N3O5/c1-6-16(28(20(30)31)21(3,4)5)19(29)27-14-8-10-18(26-12-14)32-15-9-7-13(2)17(11-15)33-22(23,24)25/h7-12,16H,6H2,1-5H3,(H,27,29)(H,30,31)/p-1/t16-/m1/s1.
What are the key properties of N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate?
N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 468.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 154502006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).