(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide

C24H27F3N4O2 — CID 87086461

IUPAC(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N(C)c1ccccc1[C@H]1C[C@@H](NC(=O)C(F)(F)F)CCN21
InChIInChI=1S/C24H27F3N4O2/c1-3-11-28-22(32)15-8-9-19-21(13-15)30(2)18-7-5-4-6-17(18)20-14-16(10-12-31(19)20)29-23(33)24(25,26)27/h4-9,13,16,20H,3,10-12,14H2,1-2H3,(H,28,32)(H,29,33)/t16-,20+/m0/s1
InChIKeyOMRWHRUYEBMJEZ-OXJNMPFZSA-N
MW460.50 g/mol
LogP4.30
Rot. Bonds4

About (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide

(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide (PubChem CID 87086461) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide.

Molecular Properties

Compound Name(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
PubChem CID87086461
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N(C)c1ccccc1[C@H]1C[C@@H](NC(=O)C(F)(F)F)CCN21
InChIInChI=1S/C24H27F3N4O2/c1-3-11-28-22(32)15-8-9-19-21(13-15)30(2)18-7-5-4-6-17(18)20-14-16(10-12-31(19)20)29-23(33)24(25,26)27/h4-9,13,16,20H,3,10-12,14H2,1-2H3,(H,28,32)(H,29,33)/t16-,20+/m0/s1
InChIKeyOMRWHRUYEBMJEZ-OXJNMPFZSA-N
XLogP4.30
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[(5S,7R)-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]acetamide
CID 87086485
N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide
CID 87086602
N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086773
N-(14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)furan-3-carboxamide
CID 66639673
N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide
CID 87086517
(6aS)-5-methyl-6-oxo-N-(2-pyrrolidin-1-ylethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751438
4-phenyl-N-[(3S)-1-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 58651083
N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010817
(5S,7S)-5-[(2,2,2-trifluoroethanethioyl)amino]-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbothioamide
CID 25114031
3-fluoro-4-methyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]benzamide
CID 39145303

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide?
The IUPAC name of (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide (CID 87086461) is (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide.
What is the SMILES notation for (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide?
The canonical SMILES for (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide is CCCNC(=O)c1ccc2c(c1)N(C)c1ccccc1[C@H]1C[C@@H](NC(=O)C(F)(F)F)CCN21.
What is the InChIKey of (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide?
The InChIKey is OMRWHRUYEBMJEZ-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-3-11-28-22(32)15-8-9-19-21(13-15)30(2)18-7-5-4-6-17(18)20-14-16(10-12-31(19)20)29-23(33)24(25,26)27/h4-9,13,16,20H,3,10-12,14H2,1-2H3,(H,28,32)(H,29,33)/t16-,20+/m0/s1.
What are the key properties of (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide?
(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide is sourced from PubChem (CID 87086461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).