(4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione

C27H37F3N4O5 — CID 146117007

IUPAC(4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
SMILESCOCC(=O)N1CCN2C(=O)CN(CC3CCCCC3)CCNC(=O)c3cc(C(F)(F)F)ccc3OC[C@@H]2C1
InChIInChI=1S/C27H37F3N4O5/c1-38-18-25(36)33-11-12-34-21(15-33)17-39-23-8-7-20(27(28,29)30)13-22(23)26(37)31-9-10-32(16-24(34)35)14-19-5-3-2-4-6-19/h7-8,13,19,21H,2-6,9-12,14-18H2,1H3,(H,31,37)/t21-/m0/s1
InChIKeyXNZMUMOIJSSZHY-NRFANRHFSA-N
MW554.61 g/mol
LogP2.40
Rot. Bonds4

About (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione

(4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione (PubChem CID 146117007) has the molecular formula C27H37F3N4O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione.

Molecular Properties

Compound Name(4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
PubChem CID146117007
Molecular FormulaC27H37F3N4O5
Molecular Weight554.61 g/mol
Exact Mass554.27
IUPAC Name(4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
SMILESCOCC(=O)N1CCN2C(=O)CN(CC3CCCCC3)CCNC(=O)c3cc(C(F)(F)F)ccc3OC[C@@H]2C1
InChIInChI=1S/C27H37F3N4O5/c1-38-18-25(36)33-11-12-34-21(15-33)17-39-23-8-7-20(27(28,29)30)13-22(23)26(37)31-9-10-32(16-24(34)35)14-19-5-3-2-4-6-19/h7-8,13,19,21H,2-6,9-12,14-18H2,1H3,(H,31,37)/t21-/m0/s1
InChIKeyXNZMUMOIJSSZHY-NRFANRHFSA-N
XLogP2.40
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione with MolForge

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Related Compounds

(4S)-6-benzoyl-12-(3-phenylpropyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione
CID 146116986
2-methoxy-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 75131750
2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
CID 42688684
2-methoxy-1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223657
2-methoxy-1-[(3S)-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223656
CID 174028457
CID 174028457
(1S,8S,19R)-6-(2-methoxyacetyl)-21-(pyridin-3-ylmethyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117226
(4R)-17-chloro-4-methyl-8-(3-pyrrolidin-1-ylpropanoyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066108
(4S)-17-chloro-8-[2-[cyclopentyl(methyl)amino]acetyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133067334
(1S,8S,19R)-21-[(2-chlorophenyl)methyl]-6-(2-methoxyacetyl)-10-oxa-3,6,12,18,21-pentazatetracyclo[17.2.1.03,8.011,16]docosa-11(16),12,14-triene-2,17-dione
CID 146117214
N-[(4-acetylphenyl)methyl]-N-[1-(2-methoxyacetyl)piperidin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 142212436
(4S)-17-chloro-4-methyl-8-[3-(2-oxopyrrolidin-1-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133070333

Frequently Asked Questions

What is the IUPAC name of (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
The IUPAC name of (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione (CID 146117007) is (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione.
What is the SMILES notation for (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
The canonical SMILES for (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione is COCC(=O)N1CCN2C(=O)CN(CC3CCCCC3)CCNC(=O)c3cc(C(F)(F)F)ccc3OC[C@@H]2C1.
What is the InChIKey of (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
The InChIKey is XNZMUMOIJSSZHY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37F3N4O5/c1-38-18-25(36)33-11-12-34-21(15-33)17-39-23-8-7-20(27(28,29)30)13-22(23)26(37)31-9-10-32(16-24(34)35)14-19-5-3-2-4-6-19/h7-8,13,19,21H,2-6,9-12,14-18H2,1H3,(H,31,37)/t21-/m0/s1.
What are the key properties of (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione?
(4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione has a molecular weight of 554.61 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-12-(cyclohexylmethyl)-6-(2-methoxyacetyl)-19-(trifluoromethyl)-2-oxa-6,9,12,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(17),18,20-triene-10,16-dione is sourced from PubChem (CID 146117007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).