pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate

C26H26F3N5O4 — CID 67532688

IUPACpyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESCC(C)Oc1ccc(Nc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N5O4/c1-16(2)37-19-7-8-22(21(11-19)26(27,28)29)33-18-5-3-17(4-6-18)12-32-23(35)25(9-10-25)34-24(36)38-20-13-30-15-31-14-20/h3-8,11,13-16,33H,9-10,12H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyDPRPWSUPFNZZLU-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.96
Rot. Bonds9

About pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate

pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate (PubChem CID 67532688) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namepyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate
PubChem CID67532688
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Namepyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate
SMILESCC(C)Oc1ccc(Nc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N5O4/c1-16(2)37-19-7-8-22(21(11-19)26(27,28)29)33-18-5-3-17(4-6-18)12-32-23(35)25(9-10-25)34-24(36)38-20-13-30-15-31-14-20/h3-8,11,13-16,33H,9-10,12H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyDPRPWSUPFNZZLU-UHFFFAOYSA-N
XLogP4.96
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[[4-[4-methylsulfonyl-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496190
pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate
CID 77153886
pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
CID 67534570
(2-methoxypyrimidin-5-yl) N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497334
N-[1-[[4-(4-methoxy-2-methylanilino)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 59496187
(2-ethoxypyrimidin-5-yl) N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497019
1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 89497388
pyrimidin-5-yl N-[1-[methyl-[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]carbamoyl]cyclopropyl]carbamate
CID 66616719
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
[6-(dimethylamino)pyridazin-4-yl] N-[1-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]carbamate
CID 89497198
1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 90773559
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381

Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate (CID 67532688) is pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate is CC(C)Oc1ccc(Nc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is DPRPWSUPFNZZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-16(2)37-19-7-8-22(21(11-19)26(27,28)29)33-18-5-3-17(4-6-18)12-32-23(35)25(9-10-25)34-24(36)38-20-13-30-15-31-14-20/h3-8,11,13-16,33H,9-10,12H2,1-2H3,(H,32,35)(H,34,36).
What are the key properties of pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate?
pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 529.52 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl N-[1-[[4-[4-propan-2-yloxy-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 67532688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).