cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid

C42H42F3N5O6 — CID 126665543

IUPACcyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(c3ccc(OCc4ccccc4)cc3)N(CC3CC3)C(=O)O)c2)c1
InChIInChI=1S/C42H42F3N5O6/c1-41(2,3)56-39(52)46-24-29-11-7-14-33(21-29)50-35(23-36(48-50)42(43,44)45)38(51)47-32-13-8-12-31(22-32)37(49(40(53)54)25-27-15-16-27)30-17-19-34(20-18-30)55-26-28-9-5-4-6-10-28/h4-14,17-23,27,37H,15-16,24-26H2,1-3H3,(H,46,52)(H,47,51)(H,53,54)
InChIKeyFNJSEXGTOYCTCL-UHFFFAOYSA-N
MW769.82 g/mol
LogP9.23
Rot. Bonds13

About cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid

cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid (PubChem CID 126665543) has the molecular formula C42H42F3N5O6 and a molecular weight of 769.82 g/mol. Its IUPAC name is cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Namecyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid
PubChem CID126665543
Molecular FormulaC42H42F3N5O6
Molecular Weight769.82 g/mol
Exact Mass769.31
IUPAC Namecyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(c3ccc(OCc4ccccc4)cc3)N(CC3CC3)C(=O)O)c2)c1
InChIInChI=1S/C42H42F3N5O6/c1-41(2,3)56-39(52)46-24-29-11-7-14-33(21-29)50-35(23-36(48-50)42(43,44)45)38(51)47-32-13-8-12-31(22-32)37(49(40(53)54)25-27-15-16-27)30-17-19-34(20-18-30)55-26-28-9-5-4-6-10-28/h4-14,17-23,27,37H,15-16,24-26H2,1-3H3,(H,46,52)(H,47,51)(H,53,54)
InChIKeyFNJSEXGTOYCTCL-UHFFFAOYSA-N
XLogP9.23
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.82
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665717
tert-butyl N-[[3-[5-[[3-[(4-butoxyphenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126688169
tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665725
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 135323374
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665656
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665532
[3-[(cyclopropylmethylamino)-[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]methanesulfinic acid
CID 135323731
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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid?
The IUPAC name of 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) is cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid?
The canonical SMILES for cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid is CC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(c3ccc(OCc4ccccc4)cc3)N(CC3CC3)C(=O)O)c2)c1.
What is the InChIKey of cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid?
The InChIKey is FNJSEXGTOYCTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F3N5O6/c1-41(2,3)56-39(52)46-24-29-11-7-14-33(21-29)50-35(23-36(48-50)42(43,44)45)38(51)47-32-13-8-12-31(22-32)37(49(40(53)54)25-27-15-16-27)30-17-19-34(20-18-30)55-26-28-9-5-4-6-10-28/h4-14,17-23,27,37H,15-16,24-26H2,1-3H3,(H,46,52)(H,47,51)(H,53,54).
What are the key properties of cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid?
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid has a molecular weight of 769.82 g/mol, XLogP of 9.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 126665543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).