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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

C25H27ClF3N5O4S — CID 176625408

IUPACN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCOc1cc([C@H](N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)ccc1N1CCCc2c1cnc1cc(Cl)nn21
InChIInChI=1S/C25H27ClF3N5O4S/c1-32(24(35)15-7-10-39(36,37)11-8-15)23(25(27,28)29)16-5-6-18(20(12-16)38-2)33-9-3-4-17-19(33)14-30-22-13-21(26)31-34(17)22/h5-6,12-15,23H,3-4,7-11H2,1-2H3/t23-/m0/s1
InChIKeyVFFZCDGDJITRMT-QHCPKHFHSA-N
MW586.04 g/mol
LogP4.36
Rot. Bonds5

About 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide

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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (PubChem CID 176625408) has the molecular formula C25H27ClF3N5O4S and a molecular weight of 586.04 g/mol. Its IUPAC name is 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
PubChem CID176625408
Molecular FormulaC25H27ClF3N5O4S
Molecular Weight586.04 g/mol
Exact Mass585.14
IUPAC NameN-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide
SMILESCOc1cc([C@H](N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)ccc1N1CCCc2c1cnc1cc(Cl)nn21
InChIInChI=1S/C25H27ClF3N5O4S/c1-32(24(35)15-7-10-39(36,37)11-8-15)23(25(27,28)29)16-5-6-18(20(12-16)38-2)33-9-3-4-17-19(33)14-30-22-13-21(26)31-34(17)22/h5-6,12-15,23H,3-4,7-11H2,1-2H3/t23-/m0/s1
InChIKeyVFFZCDGDJITRMT-QHCPKHFHSA-N
XLogP4.36
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide (CID 176625408) is 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is COc1cc([C@H](N(C)C(=O)C2CCS(=O)(=O)CC2)C(F)(F)F)ccc1N1CCCc2c1cnc1cc(Cl)nn21.
What is the InChIKey of 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is VFFZCDGDJITRMT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27ClF3N5O4S/c1-32(24(35)15-7-10-39(36,37)11-8-15)23(25(27,28)29)16-5-6-18(20(12-16)38-2)33-9-3-4-17-19(33)14-30-22-13-21(26)31-34(17)22/h5-6,12-15,23H,3-4,7-11H2,1-2H3/t23-/m0/s1.
What are the key properties of 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide?
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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 586.04 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-3-methoxyphenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 176625408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).