tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C41H42F3N5O4 — CID 135323374

IUPACtert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(c2ccccc2)C(NCC2CC2)c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C41H42F3N5O4/c1-40(2,3)53-39(51)46-26-30-14-10-18-33(22-30)49-35(24-36(47-49)41(42,43)44)38(50)48(32-16-8-5-9-17-32)37(45-25-28-20-21-28)31-15-11-19-34(23-31)52-27-29-12-6-4-7-13-29/h4-19,22-24,28,37,45H,20-21,25-27H2,1-3H3,(H,46,51)
InChIKeyJPWBEKIVBBLWQG-UHFFFAOYSA-N
MW725.81 g/mol
LogP8.84
Rot. Bonds13

About tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 135323374) has the molecular formula C41H42F3N5O4 and a molecular weight of 725.81 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID135323374
Molecular FormulaC41H42F3N5O4
Molecular Weight725.81 g/mol
Exact Mass725.32
IUPAC Nametert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(c2ccccc2)C(NCC2CC2)c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C41H42F3N5O4/c1-40(2,3)53-39(51)46-26-30-14-10-18-33(22-30)49-35(24-36(47-49)41(42,43)44)38(50)48(32-16-8-5-9-17-32)37(45-25-28-20-21-28)31-15-11-19-34(23-31)52-27-29-12-6-4-7-13-29/h4-19,22-24,28,37,45H,20-21,25-27H2,1-3H3,(H,46,51)
InChIKeyJPWBEKIVBBLWQG-UHFFFAOYSA-N
XLogP8.84
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.81
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
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
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-[[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-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665725
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-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]anilino]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 170047999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 135323374) is tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)N(c2ccccc2)C(NCC2CC2)c2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is JPWBEKIVBBLWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F3N5O4/c1-40(2,3)53-39(51)46-26-30-14-10-18-33(22-30)49-35(24-36(47-49)41(42,43)44)38(50)48(32-16-8-5-9-17-32)37(45-25-28-20-21-28)31-15-11-19-34(23-31)52-27-29-12-6-4-7-13-29/h4-19,22-24,28,37,45H,20-21,25-27H2,1-3H3,(H,46,51).
What are the key properties of tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 725.81 g/mol, XLogP of 8.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]-phenylcarbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 135323374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).