2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

C21H23F3N4O3S — CID 25196252

IUPAC2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(NC2CCN(C(=O)C(F)(F)F)CC2)c2[nH]c(C3=N[C@@H](CC(=O)O)CS3)cc2c1
InChIInChI=1S/C21H23F3N4O3S/c1-11-6-12-8-16(19-26-14(10-32-19)9-17(29)30)27-18(12)15(7-11)25-13-2-4-28(5-3-13)20(31)21(22,23)24/h6-8,13-14,25,27H,2-5,9-10H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyVREHZFIDSCKYCF-AWEZNQCLSA-N
MW468.50 g/mol
LogP3.78
Rot. Bonds5

About 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid

2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 25196252) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
PubChem CID25196252
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(NC2CCN(C(=O)C(F)(F)F)CC2)c2[nH]c(C3=N[C@@H](CC(=O)O)CS3)cc2c1
InChIInChI=1S/C21H23F3N4O3S/c1-11-6-12-8-16(19-26-14(10-32-19)9-17(29)30)27-18(12)15(7-11)25-13-2-4-28(5-3-13)20(31)21(22,23)24/h6-8,13-14,25,27H,2-5,9-10H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyVREHZFIDSCKYCF-AWEZNQCLSA-N
XLogP3.78
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid (CID 25196252) is 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is Cc1cc(NC2CCN(C(=O)C(F)(F)F)CC2)c2[nH]c(C3=N[C@@H](CC(=O)O)CS3)cc2c1.
What is the InChIKey of 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VREHZFIDSCKYCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-11-6-12-8-16(19-26-14(10-32-19)9-17(29)30)27-18(12)15(7-11)25-13-2-4-28(5-3-13)20(31)21(22,23)24/h6-8,13-14,25,27H,2-5,9-10H2,1H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid?
2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 468.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[5-methyl-7-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25196252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).