(E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C19H22F3N5O3S — CID 137176806

IUPAC(E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/N[C@H]1CCCC[C@@H]1C1=NC1)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O3S/c20-19(21,22)31(29,30)12-7-5-11(6-8-12)27-17(23)14(18(24)28)9-25-15-4-2-1-3-13(15)16-10-26-16/h5-9,13,15,25H,1-4,10H2,(H2,23,27)(H2,24,28)/b14-9+/t13-,15-/m0/s1
InChIKeyWFSHBHHEQOVXLE-KUJSYROFSA-N
MW457.48 g/mol
LogP1.94
Rot. Bonds7

About (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176806) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176806
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Name(E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESNC(=O)C(=C/N[C@H]1CCCC[C@@H]1C1=NC1)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O3S/c20-19(21,22)31(29,30)12-7-5-11(6-8-12)27-17(23)14(18(24)28)9-25-15-4-2-1-3-13(15)16-10-26-16/h5-9,13,15,25H,1-4,10H2,(H2,23,27)(H2,24,28)/b14-9+/t13-,15-/m0/s1
InChIKeyWFSHBHHEQOVXLE-KUJSYROFSA-N
XLogP1.94
TPSA140.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
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 (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176806) is (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is NC(=O)C(=C/N[C@H]1CCCC[C@@H]1C1=NC1)/C(N)=N/c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is WFSHBHHEQOVXLE-KUJSYROFSA-N. The full InChI is InChI=1S/C19H22F3N5O3S/c20-19(21,22)31(29,30)12-7-5-11(6-8-12)27-17(23)14(18(24)28)9-25-15-4-2-1-3-13(15)16-10-26-16/h5-9,13,15,25H,1-4,10H2,(H2,23,27)(H2,24,28)/b14-9+/t13-,15-/m0/s1.
What are the key properties of (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 457.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S)-2-(2H-azirin-3-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).