[(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone

C32H37F3N2O2 — CID 89435301

IUPAC[(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCC1C2[C@@H](CN1C(=O)c1ccccc1C(F)(F)F)CC1(C)C3Cc4ccc(O)cc4C21CCN3CC1CC1
InChIInChI=1S/C32H37F3N2O2/c1-3-26-28-21(18-37(26)29(39)23-6-4-5-7-24(23)32(33,34)35)16-30(2)27-14-20-10-11-22(38)15-25(20)31(28,30)12-13-36(27)17-19-8-9-19/h4-7,10-11,15,19,21,26-28,38H,3,8-9,12-14,16-18H2,1-2H3/t21-,26?,27?,28?,30?,31?/m1/s1
InChIKeyNDKKJMCVPHZXPQ-CIHWPGONSA-N
MW538.65 g/mol
LogP6.27
Rot. Bonds4

About [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone

[(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 89435301) has the molecular formula C32H37F3N2O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID89435301
Molecular FormulaC32H37F3N2O2
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name[(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCCC1C2[C@@H](CN1C(=O)c1ccccc1C(F)(F)F)CC1(C)C3Cc4ccc(O)cc4C21CCN3CC1CC1
InChIInChI=1S/C32H37F3N2O2/c1-3-26-28-21(18-37(26)29(39)23-6-4-5-7-24(23)32(33,34)35)16-30(2)27-14-20-10-11-22(38)15-25(20)31(28,30)12-13-36(27)17-19-8-9-19/h4-7,10-11,15,19,21,26-28,38H,3,8-9,12-14,16-18H2,1-2H3/t21-,26?,27?,28?,30?,31?/m1/s1
InChIKeyNDKKJMCVPHZXPQ-CIHWPGONSA-N
XLogP6.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 89435301) is [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone is CCC1C2[C@@H](CN1C(=O)c1ccccc1C(F)(F)F)CC1(C)C3Cc4ccc(O)cc4C21CCN3CC1CC1.
What is the InChIKey of [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is NDKKJMCVPHZXPQ-CIHWPGONSA-N. The full InChI is InChI=1S/C32H37F3N2O2/c1-3-26-28-21(18-37(26)29(39)23-6-4-5-7-24(23)32(33,34)35)16-30(2)27-14-20-10-11-22(38)15-25(20)31(28,30)12-13-36(27)17-19-8-9-19/h4-7,10-11,15,19,21,26-28,38H,3,8-9,12-14,16-18H2,1-2H3/t21-,26?,27?,28?,30?,31?/m1/s1.
What are the key properties of [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 538.65 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-19-(cyclopropylmethyl)-3-ethyl-14-hydroxy-8-methyl-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-4-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 89435301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).