tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

C34H41F3N8O4 — CID 168890986

IUPACtert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(C[C@H]2COc3c(-c4cn(C)nc4C(F)(F)F)cc(Cn4ccnc4C)cc3[C@H]2O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C34H41F3N8O4/c1-20-13-24(40-31(39-20)43-9-11-44(12-10-43)32(47)49-33(3,4)5)16-23-19-48-29-25(27-18-42(6)41-30(27)34(35,36)37)14-22(15-26(29)28(23)46)17-45-8-7-38-21(45)2/h7-8,13-15,18,23,28,46H,9-12,16-17,19H2,1-6H3/t23-,28-/m0/s1
InChIKeyMBLICWWZEPLPBV-FIPFOOKPSA-N
MW682.75 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 168890986) has the molecular formula C34H41F3N8O4 and a molecular weight of 682.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID168890986
Molecular FormulaC34H41F3N8O4
Molecular Weight682.75 g/mol
Exact Mass682.32
IUPAC Nametert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1cc(C[C@H]2COc3c(-c4cn(C)nc4C(F)(F)F)cc(Cn4ccnc4C)cc3[C@H]2O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C34H41F3N8O4/c1-20-13-24(40-31(39-20)43-9-11-44(12-10-43)32(47)49-33(3,4)5)16-23-19-48-29-25(27-18-42(6)41-30(27)34(35,36)37)14-22(15-26(29)28(23)46)17-45-8-7-38-21(45)2/h7-8,13-15,18,23,28,46H,9-12,16-17,19H2,1-6H3/t23-,28-/m0/s1
InChIKeyMBLICWWZEPLPBV-FIPFOOKPSA-N
XLogP5.10
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-methyl-6-[[(3R)-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-oxo-2,3-dihydrochromen-3-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 168890926
4-(6-methoxyquinolin-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155382270
(3R)-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-3-[[4-methyl-6-[3-(methylamino)azetidin-1-yl]-2-pyridinyl]methyl]-2,3-dihydrochromen-4-one
CID 168890845
tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate
CID 71121367
2-(8-methoxy-3-methylquinolin-5-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314534
tert-butyl 4-(6-methylimidazo[1,2-a]pyrazin-8-yl)piperazine-1-carboxylate
CID 10425966
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 4-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpropan-2-yl]piperidine-1-carboxylate
CID 122430367
tert-butyl 4-[2-methyl-4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate
CID 162384320
tert-butyl 4-(7-methylimidazo[1,2-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 162360922
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
(2-methylpyrazol-3-yl)-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 131943333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate (CID 168890986) is tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is Cc1cc(C[C@H]2COc3c(-c4cn(C)nc4C(F)(F)F)cc(Cn4ccnc4C)cc3[C@H]2O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is MBLICWWZEPLPBV-FIPFOOKPSA-N. The full InChI is InChI=1S/C34H41F3N8O4/c1-20-13-24(40-31(39-20)43-9-11-44(12-10-43)32(47)49-33(3,4)5)16-23-19-48-29-25(27-18-42(6)41-30(27)34(35,36)37)14-22(15-26(29)28(23)46)17-45-8-7-38-21(45)2/h7-8,13-15,18,23,28,46H,9-12,16-17,19H2,1-6H3/t23-,28-/m0/s1.
What are the key properties of tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 682.75 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(3S,4S)-4-hydroxy-6-[(2-methylimidazol-1-yl)methyl]-8-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-chromen-3-yl]methyl]-6-methylpyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168890986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).