tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

C24H25F4N7O3 — CID 170774214

IUPACtert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(NC(=O)c3cc(C(F)(F)F)nc(-n4ccnc4)n3)c2)CC1
InChIInChI=1S/C24H25F4N7O3/c1-23(2,3)38-22(37)34-8-6-33(7-9-34)17-11-15(25)10-16(12-17)30-20(36)18-13-19(24(26,27)28)32-21(31-18)35-5-4-29-14-35/h4-5,10-14H,6-9H2,1-3H3,(H,30,36)
InChIKeyCNHKUGMPIDTRAK-UHFFFAOYSA-N
MW535.50 g/mol
LogP4.13
Rot. Bonds4

About tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 170774214) has the molecular formula C24H25F4N7O3 and a molecular weight of 535.50 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
PubChem CID170774214
Molecular FormulaC24H25F4N7O3
Molecular Weight535.50 g/mol
Exact Mass535.20
IUPAC Nametert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(NC(=O)c3cc(C(F)(F)F)nc(-n4ccnc4)n3)c2)CC1
InChIInChI=1S/C24H25F4N7O3/c1-23(2,3)38-22(37)34-8-6-33(7-9-34)17-11-15(25)10-16(12-17)30-20(36)18-13-19(24(26,27)28)32-21(31-18)35-5-4-29-14-35/h4-5,10-14H,6-9H2,1-3H3,(H,30,36)
InChIKeyCNHKUGMPIDTRAK-UHFFFAOYSA-N
XLogP4.13
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluoro-5-piperazin-1-ylphenyl)-2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 170774185
2-imidazol-1-yl-N-pyridin-4-yl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 170774168
2-imidazol-1-yl-N-(4-methylcyclohexyl)-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 166481353
6-(2-hydroxy-2-methylpropoxy)-2-imidazol-1-yl-N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidine-4-carboxamide
CID 169005991
2-imidazol-1-yl-N-piperidin-4-yl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 170774256
tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
CID 156888251
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-[[3-(pyridine-3-carbonylamino)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 151204968
tert-butyl 4-[4-[[6-[(2-chloroacetyl)amino]-4-(trifluoromethyl)quinolin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 171779491
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate (CID 170774214) is tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(NC(=O)c3cc(C(F)(F)F)nc(-n4ccnc4)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is CNHKUGMPIDTRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O3/c1-23(2,3)38-22(37)34-8-6-33(7-9-34)17-11-15(25)10-16(12-17)30-20(36)18-13-19(24(26,27)28)32-21(31-18)35-5-4-29-14-35/h4-5,10-14H,6-9H2,1-3H3,(H,30,36).
What are the key properties of tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 535.50 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-5-[[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 170774214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).