tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

C35H38F3N5O3 — CID 126681630

IUPACtert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C(F)(F)F)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C35H38F3N5O3/c1-22-16-30(43(42-22)29-13-5-8-24(17-29)21-40-33(45)46-34(2,3)4)32(44)41-28-12-7-10-26(19-28)31(39-20-23-14-15-23)25-9-6-11-27(18-25)35(36,37)38/h5-13,16-19,23,31,39H,14-15,20-21H2,1-4H3,(H,40,45)(H,41,44)
InChIKeyNIHGTXZSCAMXTO-UHFFFAOYSA-N
MW633.72 g/mol
LogP7.57
Rot. Bonds10

About tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126681630) has the molecular formula C35H38F3N5O3 and a molecular weight of 633.72 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126681630
Molecular FormulaC35H38F3N5O3
Molecular Weight633.72 g/mol
Exact Mass633.29
IUPAC Nametert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
SMILESCc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C(F)(F)F)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C35H38F3N5O3/c1-22-16-30(43(42-22)29-13-5-8-24(17-29)21-40-33(45)46-34(2,3)4)32(44)41-28-12-7-10-26(19-28)31(39-20-23-14-15-23)25-9-6-11-27(18-25)35(36,37)38/h5-13,16-19,23,31,39H,14-15,20-21H2,1-4H3,(H,40,45)(H,41,44)
InChIKeyNIHGTXZSCAMXTO-UHFFFAOYSA-N
XLogP7.57
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681686
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-[(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-[[3-[(4-butoxyphenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126688169
tert-butyl N-[4-[(cyclopropylmethylamino)-[3-[2-[5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]carbamate
CID 157122657
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(4-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162014248
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate (CID 126681630) is tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is Cc1cc(C(=O)Nc2cccc(C(NCC3CC3)c3cccc(C(F)(F)F)c3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is NIHGTXZSCAMXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O3/c1-22-16-30(43(42-22)29-13-5-8-24(17-29)21-40-33(45)46-34(2,3)4)32(44)41-28-12-7-10-26(19-28)31(39-20-23-14-15-23)25-9-6-11-27(18-25)35(36,37)38/h5-13,16-19,23,31,39H,14-15,20-21H2,1-4H3,(H,40,45)(H,41,44).
What are the key properties of tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 633.72 g/mol, XLogP of 7.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126681630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).