9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C29H35F3N4O4 — CID 171694576

IUPAC9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2cccnc2)CC32CCNC2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-2-4-21-6-8-23(9-7-21)24(32)31-15-11-26(12-16-31)19-30(18-22-5-3-13-28-17-22)20-27(26)10-14-29-25(27)33;3-2(4,5)1(6)7/h3,5-9,13,17H,2,4,10-12,14-16,18-20H2,1H3,(H,29,33);(H,6,7)
InChIKeyCWZVHDJCZJFVMF-UHFFFAOYSA-N
MW560.62 g/mol
LogP3.91
Rot. Bonds5

About 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 171694576) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID171694576
Molecular FormulaC29H35F3N4O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2cccnc2)CC32CCNC2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-2-4-21-6-8-23(9-7-21)24(32)31-15-11-26(12-16-31)19-30(18-22-5-3-13-28-17-22)20-27(26)10-14-29-25(27)33;3-2(4,5)1(6)7/h3,5-9,13,17H,2,4,10-12,14-16,18-20H2,1H3,(H,29,33);(H,6,7)
InChIKeyCWZVHDJCZJFVMF-UHFFFAOYSA-N
XLogP3.91
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171692682
13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131646298
(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360383
9-(3,5-dimethylbenzoyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835909
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360382
(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97410326
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849489
3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
CID 171695941
(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694052
(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 172894487
3-ethyl-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701

Frequently Asked Questions

What is the IUPAC name of 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 171694576) is 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CCCc1ccc(C(=O)N2CCC3(CC2)CN(Cc2cccnc2)CC32CCNC2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is CWZVHDJCZJFVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2.C2HF3O2/c1-2-4-21-6-8-23(9-7-21)24(32)31-15-11-26(12-16-31)19-30(18-22-5-3-13-28-17-22)20-27(26)10-14-29-25(27)33;3-2(4,5)1(6)7/h3,5-9,13,17H,2,4,10-12,14-16,18-20H2,1H3,(H,29,33);(H,6,7).
What are the key properties of 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 560.62 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).