(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide

C22H20ClF3N6O2 — CID 175681877

IUPAC(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CC(=O)N1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C22H20ClF3N6O2/c1-30(21(34)14-9-19(33)28-14)20(22(24,25)26)12-4-6-13(7-5-12)31-8-2-3-15-16(31)11-27-18-10-17(23)29-32(15)18/h4-7,10-11,14,20H,2-3,8-9H2,1H3,(H,28,33)/t14-,20-/m0/s1
InChIKeyUAOMIGMSBJRHPI-XOBRGWDASA-N
MW492.89 g/mol
LogP3.42
Rot. Bonds4

About (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide

(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide (PubChem CID 175681877) has the molecular formula C22H20ClF3N6O2 and a molecular weight of 492.89 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide
PubChem CID175681877
Molecular FormulaC22H20ClF3N6O2
Molecular Weight492.89 g/mol
Exact Mass492.13
IUPAC Name(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CC(=O)N1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F
InChIInChI=1S/C22H20ClF3N6O2/c1-30(21(34)14-9-19(33)28-14)20(22(24,25)26)12-4-6-13(7-5-12)31-8-2-3-15-16(31)11-27-18-10-17(23)29-32(15)18/h4-7,10-11,14,20H,2-3,8-9H2,1H3,(H,28,33)/t14-,20-/m0/s1
InChIKeyUAOMIGMSBJRHPI-XOBRGWDASA-N
XLogP3.42
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide (CID 175681877) is (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide is CN(C(=O)[C@@H]1CC(=O)N1)[C@@H](c1ccc(N2CCCc3c2cnc2cc(Cl)nn32)cc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide?
The InChIKey is UAOMIGMSBJRHPI-XOBRGWDASA-N. The full InChI is InChI=1S/C22H20ClF3N6O2/c1-30(21(34)14-9-19(33)28-14)20(22(24,25)26)12-4-6-13(7-5-12)31-8-2-3-15-16(31)11-27-18-10-17(23)29-32(15)18/h4-7,10-11,14,20H,2-3,8-9H2,1H3,(H,28,33)/t14-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide?
(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 175681877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).