(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

C24H16ClF6N5O3 — CID 23599148

IUPAC(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C24H16ClF6N5O3/c1-10-16(3-2-11(8-32)18(10)25)36-20(37)19-17-7-15(35(19)22(36)39)9-34(17)21(38)33-14-5-12(23(26,27)28)4-13(6-14)24(29,30)31/h2-6,15,17,19H,7,9H2,1H3,(H,33,38)/t15-,17-,19-/m0/s1
InChIKeyGYZDGEZCKGGZTG-IEZWGBDMSA-N
MW571.87 g/mol
LogP5.38
Rot. Bonds2

About (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 23599148) has the molecular formula C24H16ClF6N5O3 and a molecular weight of 571.87 g/mol. Its IUPAC name is (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound Name(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID23599148
Molecular FormulaC24H16ClF6N5O3
Molecular Weight571.87 g/mol
Exact Mass571.08
IUPAC Name(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C24H16ClF6N5O3/c1-10-16(3-2-11(8-32)18(10)25)36-20(37)19-17-7-15(35(19)22(36)39)9-34(17)21(38)33-14-5-12(23(26,27)28)4-13(6-14)24(29,30)31/h2-6,15,17,19H,7,9H2,1H3,(H,33,38)/t15-,17-,19-/m0/s1
InChIKeyGYZDGEZCKGGZTG-IEZWGBDMSA-N
XLogP5.38
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.87
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 23599148) is (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is Cc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is GYZDGEZCKGGZTG-IEZWGBDMSA-N. The full InChI is InChI=1S/C24H16ClF6N5O3/c1-10-16(3-2-11(8-32)18(10)25)36-20(37)19-17-7-15(35(19)22(36)39)9-34(17)21(38)33-14-5-12(23(26,27)28)4-13(6-14)24(29,30)31/h2-6,15,17,19H,7,9H2,1H3,(H,33,38)/t15-,17-,19-/m0/s1.
What are the key properties of (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
(1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 571.87 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 23599148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).