(4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one

C22H28ClF3N2O2 — CID 170446312

IUPAC(4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
SMILESCC(C)[C@H]1COC2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C22H28ClF3N2O2/c1-13(2)18-12-30-19-7-8-27(11-15-4-6-20(29)28(18)21(15)19)10-14-3-5-17(23)16(9-14)22(24,25)26/h3,5,9,13,15,18-19,21H,4,6-8,10-12H2,1-2H3/t15-,18-,19?,21?/m1/s1
InChIKeyGAOKKKVLPQKFBB-PCMPJKNCSA-N
MW444.93 g/mol
LogP4.60
Rot. Bonds3

About (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one

(4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one (PubChem CID 170446312) has the molecular formula C22H28ClF3N2O2 and a molecular weight of 444.93 g/mol. Its IUPAC name is (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one.

Molecular Properties

Compound Name(4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
PubChem CID170446312
Molecular FormulaC22H28ClF3N2O2
Molecular Weight444.93 g/mol
Exact Mass444.18
IUPAC Name(4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
SMILESCC(C)[C@H]1COC2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C22H28ClF3N2O2/c1-13(2)18-12-30-19-7-8-27(11-15-4-6-20(29)28(18)21(15)19)10-14-3-5-17(23)16(9-14)22(24,25)26/h3,5,9,13,15,18-19,21H,4,6-8,10-12H2,1-2H3/t15-,18-,19?,21?/m1/s1
InChIKeyGAOKKKVLPQKFBB-PCMPJKNCSA-N
XLogP4.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one with MolForge

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Related Compounds

(1R,4S,9R)-11-[(4-fluorophenyl)methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one
CID 170446245
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
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(2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one
CID 170611671
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 75439271
2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043079
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 44581088
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
(8R,12R)-6-(oxan-2-ylmethyl)-2-propan-2-yl-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one
CID 170611690
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
(1R,6R)-3-benzyl-7-oxa-3-azabicyclo[4.2.0]octane
CID 71244864

Frequently Asked Questions

What is the IUPAC name of (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
The IUPAC name of (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one (CID 170446312) is (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one.
What is the SMILES notation for (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
The canonical SMILES for (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one is CC(C)[C@H]1COC2CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)C[C@H]3CCC(=O)N1C23.
What is the InChIKey of (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
The InChIKey is GAOKKKVLPQKFBB-PCMPJKNCSA-N. The full InChI is InChI=1S/C22H28ClF3N2O2/c1-13(2)18-12-30-19-7-8-27(11-15-4-6-20(29)28(18)21(15)19)10-14-3-5-17(23)16(9-14)22(24,25)26/h3,5,9,13,15,18-19,21H,4,6-8,10-12H2,1-2H3/t15-,18-,19?,21?/m1/s1.
What are the key properties of (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one?
(4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one has a molecular weight of 444.93 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R)-11-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-propan-2-yl-2-oxa-5,11-diazatricyclo[7.4.1.05,14]tetradecan-6-one is sourced from PubChem (CID 170446312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).