(E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

C23H29F3N6O — CID 137176876

IUPAC(E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(C)CCN1[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/C23H29F3N6O/c1-22(2)9-10-32(22)17-7-8-19(14(11-17)12-27)30-13-18(21(29)33)20(28)31-16-5-3-15(4-6-16)23(24,25)26/h3-6,13-14,17,19,30H,7-11H2,1-2H3,(H2,28,31)(H2,29,33)/b18-13+/t14?,17-,19+/m1/s1
InChIKeySYZIWVMQEXQWOS-GWCBQZAJSA-N
MW462.52 g/mol
LogP3.20
Rot. Bonds6

About (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176876) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176876
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name(E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(C)CCN1[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/C23H29F3N6O/c1-22(2)9-10-32(22)17-7-8-19(14(11-17)12-27)30-13-18(21(29)33)20(28)31-16-5-3-15(4-6-16)23(24,25)26/h3-6,13-14,17,19,30H,7-11H2,1-2H3,(H2,28,31)(H2,29,33)/b18-13+/t14?,17-,19+/m1/s1
InChIKeySYZIWVMQEXQWOS-GWCBQZAJSA-N
XLogP3.20
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176876) is (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is CC1(C)CCN1[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 (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is SYZIWVMQEXQWOS-GWCBQZAJSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-22(2)9-10-32(22)17-7-8-19(14(11-17)12-27)30-13-18(21(29)33)20(28)31-16-5-3-15(4-6-16)23(24,25)26/h3-6,13-14,17,19,30H,7-11H2,1-2H3,(H2,28,31)(H2,29,33)/b18-13+/t14?,17-,19+/m1/s1.
What are the key properties of (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 462.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).