(10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C25H21ClF9N3O2 — CID 157093141

IUPAC(10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESFC(F)(F)c1ccc(Cl)c(Nc2cc3c4c(c2)[C@@H]2CNC[C@@H]2CN4CCC3)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3.C4F6O2/c22-18-4-3-14(21(23,24)25)7-19(18)27-15-6-12-2-1-5-28-11-13-9-26-10-17(13)16(8-15)20(12)28;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,6-8,13,17,26-27H,1-2,5,9-11H2;/t13-,17-;/m1./s1
InChIKeyAEXBBGXNMJFFJA-UFIUYGHPSA-N
MW601.90 g/mol
LogP6.42
Rot. Bonds3

About (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157093141) has the molecular formula C25H21ClF9N3O2 and a molecular weight of 601.90 g/mol. Its IUPAC name is (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157093141
Molecular FormulaC25H21ClF9N3O2
Molecular Weight601.90 g/mol
Exact Mass601.12
IUPAC Name(10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESFC(F)(F)c1ccc(Cl)c(Nc2cc3c4c(c2)[C@@H]2CNC[C@@H]2CN4CCC3)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H21ClF3N3.C4F6O2/c22-18-4-3-14(21(23,24)25)7-19(18)27-15-6-12-2-1-5-28-11-13-9-26-10-17(13)16(8-15)20(12)28;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,6-8,13,17,26-27H,1-2,5,9-11H2;/t13-,17-;/m1./s1
InChIKeyAEXBBGXNMJFFJA-UFIUYGHPSA-N
XLogP6.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.90
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157093141) is (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is FC(F)(F)c1ccc(Cl)c(Nc2cc3c4c(c2)[C@@H]2CNC[C@@H]2CN4CCC3)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is AEXBBGXNMJFFJA-UFIUYGHPSA-N. The full InChI is InChI=1S/C21H21ClF3N3.C4F6O2/c22-18-4-3-14(21(23,24)25)7-19(18)27-15-6-12-2-1-5-28-11-13-9-26-10-17(13)16(8-15)20(12)28;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,6-8,13,17,26-27H,1-2,5,9-11H2;/t13-,17-;/m1./s1.
What are the key properties of (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 601.90 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157093141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).