[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate

C42H44F3N5O5 — CID 175106240

IUPAC[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
SMILESCOc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3OC(=O)N(Cc3ccccc3)C(C)(C)C)c2)c1OCc1ccccc1
InChIInChI=1S/C42H44F3N5O5/c1-41(2,3)49(26-29-13-7-5-8-14-29)40(52)55-50-34(24-36(48-50)42(43,44)45)39(51)47-32-18-11-17-31(23-32)37(46-25-28-21-22-28)33-19-12-20-35(53-4)38(33)54-27-30-15-9-6-10-16-30/h5-20,23-24,28,37,46H,21-22,25-27H2,1-4H3,(H,47,51)
InChIKeyLFGMMCKKGGEXDW-UHFFFAOYSA-N
MW755.84 g/mol
LogP8.68
Rot. Bonds14

About [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate

[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (PubChem CID 175106240) has the molecular formula C42H44F3N5O5 and a molecular weight of 755.84 g/mol. Its IUPAC name is [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
PubChem CID175106240
Molecular FormulaC42H44F3N5O5
Molecular Weight755.84 g/mol
Exact Mass755.33
IUPAC Name[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate
SMILESCOc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3OC(=O)N(Cc3ccccc3)C(C)(C)C)c2)c1OCc1ccccc1
InChIInChI=1S/C42H44F3N5O5/c1-41(2,3)49(26-29-13-7-5-8-14-29)40(52)55-50-34(24-36(48-50)42(43,44)45)39(51)47-32-18-11-17-31(23-32)37(46-25-28-21-22-28)33-19-12-20-35(53-4)38(33)54-27-30-15-9-6-10-16-30/h5-20,23-24,28,37,46H,21-22,25-27H2,1-4H3,(H,47,51)
InChIKeyLFGMMCKKGGEXDW-UHFFFAOYSA-N
XLogP8.68
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.84
LogP ≤ 58.68
H-Bond Donors ≤ 52
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
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665701
[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
N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355626
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
[3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 175103588
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665780
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(2-methoxyphenyl)methyl]phenyl]-5-ethyl-4-(trifluoromethyl)pyrrole-2-carboxamide
CID 123797776
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356201
[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355812
1-(3-cyano-6-methylcyclohexa-2,4-dien-1-yl)-N-[3-[(cyclopropylmethylamino)-phenanthren-9-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162618270

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The IUPAC name of [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate (CID 175106240) is [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate.
What is the SMILES notation for [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The canonical SMILES for [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate is COc1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3OC(=O)N(Cc3ccccc3)C(C)(C)C)c2)c1OCc1ccccc1.
What is the InChIKey of [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
The InChIKey is LFGMMCKKGGEXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N5O5/c1-41(2,3)49(26-29-13-7-5-8-14-29)40(52)55-50-34(24-36(48-50)42(43,44)45)39(51)47-32-18-11-17-31(23-32)37(46-25-28-21-22-28)33-19-12-20-35(53-4)38(33)54-27-30-15-9-6-10-16-30/h5-20,23-24,28,37,46H,21-22,25-27H2,1-4H3,(H,47,51).
What are the key properties of [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate?
[5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate has a molecular weight of 755.84 g/mol, XLogP of 8.68, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[(cyclopropylmethylamino)-(3-methoxy-2-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl] N-benzyl-N-tert-butylcarbamate is sourced from PubChem (CID 175106240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).