[5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate

C35H37F4N5O6 — CID 175107015

IUPAC[5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(O)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3OC(=O)N(Cc3ccccc3)C(C)(C)C)c2)c1
InChIInChI=1S/C35H37F4N5O6/c1-33(2,3)43(20-21-11-8-7-9-12-21)32(48)50-44-27(19-28(42-44)35(37,38)39)30(46)41-26-18-23(15-16-25(26)36)29(45)22-13-10-14-24(17-22)40-31(47)49-34(4,5)6/h7-19,29,45H,20H2,1-6H3,(H,40,47)(H,41,46)
InChIKeyJYCBSRQARQEMGN-UHFFFAOYSA-N
MW699.70 g/mol
LogP7.57
Rot. Bonds8

About [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate

[5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (PubChem CID 175107015) has the molecular formula C35H37F4N5O6 and a molecular weight of 699.70 g/mol. Its IUPAC name is [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
PubChem CID175107015
Molecular FormulaC35H37F4N5O6
Molecular Weight699.70 g/mol
Exact Mass699.27
IUPAC Name[5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(O)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3OC(=O)N(Cc3ccccc3)C(C)(C)C)c2)c1
InChIInChI=1S/C35H37F4N5O6/c1-33(2,3)43(20-21-11-8-7-9-12-21)32(48)50-44-27(19-28(42-44)35(37,38)39)30(46)41-26-18-23(15-16-25(26)36)29(45)22-13-10-14-24(17-22)40-31(47)49-34(4,5)6/h7-19,29,45H,20H2,1-6H3,(H,40,47)(H,41,46)
InChIKeyJYCBSRQARQEMGN-UHFFFAOYSA-N
XLogP7.57
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.70
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
CID 175579443
tert-butyl N-[3-[cyclopropylmethoxy-[4-fluoro-3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamate
CID 126688888
[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
CID 175106240
tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665725
[3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 175102738
tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126689470
tert-butyl N-[3-[hydroxy-(4-methylphenyl)methyl]phenyl]carbamate
CID 155571892
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylphenyl)methyl]carbamic acid
CID 126665686
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid
CID 126665543

Frequently Asked Questions

What is the IUPAC name of [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The IUPAC name of [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (CID 175107015) is [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.
What is the SMILES notation for [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The canonical SMILES for [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate is CC(C)(C)OC(=O)Nc1cccc(C(O)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3OC(=O)N(Cc3ccccc3)C(C)(C)C)c2)c1.
What is the InChIKey of [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The InChIKey is JYCBSRQARQEMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F4N5O6/c1-33(2,3)43(20-21-11-8-7-9-12-21)32(48)50-44-27(19-28(42-44)35(37,38)39)30(46)41-26-18-23(15-16-25(26)36)29(45)22-13-10-14-24(17-22)40-31(47)49-34(4,5)6/h7-19,29,45H,20H2,1-6H3,(H,40,47)(H,41,46).
What are the key properties of [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
[5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate has a molecular weight of 699.70 g/mol, XLogP of 7.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-fluoro-5-[hydroxy-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate is sourced from PubChem (CID 175107015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).