2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene

C37H50F3NO2 — CID 171340814

IUPAC2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene
SMILESCc1c2c(nc3ccccc13)CCC1(C)C2=CCC2C1CCC1(C)C(C(C)CCCC(C)C)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C35H49N.C2HF3O2/c1-22(2)10-9-11-23(3)27-16-17-28-26-14-15-30-33-24(4)25-12-7-8-13-31(25)36-32(33)19-21-35(30,6)29(26)18-20-34(27,28)5;3-2(4,5)1(6)7/h7-8,12-13,15,22-23,26-29H,9-11,14,16-21H2,1-6H3;(H,6,7)
InChIKeyINKNITLKUXBBAL-UHFFFAOYSA-N
MW597.81 g/mol
LogP10.44
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene

2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene (PubChem CID 171340814) has the molecular formula C37H50F3NO2 and a molecular weight of 597.81 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene
PubChem CID171340814
Molecular FormulaC37H50F3NO2
Molecular Weight597.81 g/mol
Exact Mass597.38
IUPAC Name2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene
SMILESCc1c2c(nc3ccccc13)CCC1(C)C2=CCC2C1CCC1(C)C(C(C)CCCC(C)C)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C35H49N.C2HF3O2/c1-22(2)10-9-11-23(3)27-16-17-28-26-14-15-30-33-24(4)25-12-7-8-13-31(25)36-32(33)19-21-35(30,6)29(26)18-20-34(27,28)5;3-2(4,5)1(6)7/h7-8,12-13,15,22-23,26-29H,9-11,14,16-21H2,1-6H3;(H,6,7)
InChIKeyINKNITLKUXBBAL-UHFFFAOYSA-N
XLogP10.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene with MolForge

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Related Compounds

N,2,18-trimethyl-17-(6-methylheptan-2-yl)-N-phenyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162470477
[(8R,9R,10R,13R,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030324
[(8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99575510
(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 92954774
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 3535786
N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-(6-methylheptan-2-yl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162470469
2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,1-benzoxazin-4-one
CID 54182255
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 99572962
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate
CID 58445454
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] anthracene-9-carboxylate
CID 174491861
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139024553
acetic acid;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174346079

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
The IUPAC name of 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene (CID 171340814) is 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
The canonical SMILES for 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene is Cc1c2c(nc3ccccc13)CCC1(C)C2=CCC2C1CCC1(C)C(C(C)CCCC(C)C)CCC21.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
The InChIKey is INKNITLKUXBBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N.C2HF3O2/c1-22(2)10-9-11-23(3)27-16-17-28-26-14-15-30-33-24(4)25-12-7-8-13-31(25)36-32(33)19-21-35(30,6)29(26)18-20-34(27,28)5;3-2(4,5)1(6)7/h7-8,12-13,15,22-23,26-29H,9-11,14,16-21H2,1-6H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene?
2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene has a molecular weight of 597.81 g/mol, XLogP of 10.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;3,14,18-trimethyl-19-(6-methylheptan-2-yl)-10-azahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-1(25),2,4,6,8,10-hexaene is sourced from PubChem (CID 171340814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).