benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate

C29H30F3N3O5 — CID 158567288

IUPACbenzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
SMILESCc1cc(C(=O)N(CCNC(=O)OCc2ccccc2)CCNC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N3O5/c1-21-16-24(18-25(17-21)29(30,31)32)26(36)35(14-12-33-27(37)39-19-22-8-4-2-5-9-22)15-13-34-28(38)40-20-23-10-6-3-7-11-23/h2-11,16-18H,12-15,19-20H2,1H3,(H,33,37)(H,34,38)
InChIKeyHRQFNIIVUOQYNG-UHFFFAOYSA-N
MW557.57 g/mol
LogP5.31
Rot. Bonds11

About benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate

benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate (PubChem CID 158567288) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
PubChem CID158567288
Molecular FormulaC29H30F3N3O5
Molecular Weight557.57 g/mol
Exact Mass557.21
IUPAC Namebenzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
SMILESCc1cc(C(=O)N(CCNC(=O)OCc2ccccc2)CCNC(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3N3O5/c1-21-16-24(18-25(17-21)29(30,31)32)26(36)35(14-12-33-27(37)39-19-22-8-4-2-5-9-22)15-13-34-28(38)40-20-23-10-6-3-7-11-23/h2-11,16-18H,12-15,19-20H2,1H3,(H,33,37)(H,34,38)
InChIKeyHRQFNIIVUOQYNG-UHFFFAOYSA-N
XLogP5.31
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
benzyl (3R)-3-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 58120011
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
2-aminoethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamic acid
CID 151534176
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
benzyl N-[4-[3-amino-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463172
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
CID 143198719
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate (CID 158567288) is benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate is Cc1cc(C(=O)N(CCNC(=O)OCc2ccccc2)CCNC(=O)OCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
The InChIKey is HRQFNIIVUOQYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-21-16-24(18-25(17-21)29(30,31)32)26(36)35(14-12-33-27(37)39-19-22-8-4-2-5-9-22)15-13-34-28(38)40-20-23-10-6-3-7-11-23/h2-11,16-18H,12-15,19-20H2,1H3,(H,33,37)(H,34,38).
What are the key properties of benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate?
benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate has a molecular weight of 557.57 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 158567288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).