tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate

C23H29F3N6O3 — CID 137176769

IUPACtert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C23H29F3N6O3/c1-22(2,3)35-21(34)32-16-8-9-18(13(10-16)11-27)30-12-17(20(29)33)19(28)31-15-6-4-14(5-7-15)23(24,25)26/h4-7,12-13,16,18,30H,8-10H2,1-3H3,(H2,28,31)(H2,29,33)(H,32,34)/b17-12+/t13?,16-,18+/m0/s1
InChIKeyJRKYSWMCYZTQMN-RNNTUYMBSA-N
MW494.52 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate

tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate (PubChem CID 137176769) has the molecular formula C23H29F3N6O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate
PubChem CID137176769
Molecular FormulaC23H29F3N6O3
Molecular Weight494.52 g/mol
Exact Mass494.23
IUPAC Nametert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C23H29F3N6O3/c1-22(2,3)35-21(34)32-16-8-9-18(13(10-16)11-27)30-12-17(20(29)33)19(28)31-15-6-4-14(5-7-15)23(24,25)26/h4-7,12-13,16,18,30H,8-10H2,1-3H3,(H2,28,31)(H2,29,33)(H,32,34)/b17-12+/t13?,16-,18+/m0/s1
InChIKeyJRKYSWMCYZTQMN-RNNTUYMBSA-N
XLogP3.24
TPSA155.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate (CID 137176769) is tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1.
What is the InChIKey of tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate?
The InChIKey is JRKYSWMCYZTQMN-RNNTUYMBSA-N. The full InChI is InChI=1S/C23H29F3N6O3/c1-22(2,3)35-21(34)32-16-8-9-18(13(10-16)11-27)30-12-17(20(29)33)19(28)31-15-6-4-14(5-7-15)23(24,25)26/h4-7,12-13,16,18,30H,8-10H2,1-3H3,(H2,28,31)(H2,29,33)(H,32,34)/b17-12+/t13?,16-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate?
tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate has a molecular weight of 494.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R)-4-[[(E)-3-amino-2-carbamoyl-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]amino]-3-cyanocyclohexyl]carbamate is sourced from PubChem (CID 137176769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).