(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide

C27H30Cl2F3N5O4S — CID 147778428

IUPAC(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCCC(NC(=O)[C@H](C)N)C3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C27H30Cl2F3N5O4S/c1-3-42(40,41)22-7-6-17(28)9-16(22)11-37-14-34-24-19(26(37)39)10-21(27(30,31)32)20(23(24)29)13-36-8-4-5-18(12-36)35-25(38)15(2)33/h6-7,9-10,14-15,18H,3-5,8,11-13,33H2,1-2H3,(H,35,38)/t15-,18?/m0/s1
InChIKeyHHHMTDLIADSNSP-BUSXIPJBSA-N
MW648.54 g/mol
LogP3.99
Rot. Bonds8

About (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide

(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide (PubChem CID 147778428) has the molecular formula C27H30Cl2F3N5O4S and a molecular weight of 648.54 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide
PubChem CID147778428
Molecular FormulaC27H30Cl2F3N5O4S
Molecular Weight648.54 g/mol
Exact Mass647.13
IUPAC Name(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCCC(NC(=O)[C@H](C)N)C3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C27H30Cl2F3N5O4S/c1-3-42(40,41)22-7-6-17(28)9-16(22)11-37-14-34-24-19(26(37)39)10-21(27(30,31)32)20(23(24)29)13-36-8-4-5-18(12-36)35-25(38)15(2)33/h6-7,9-10,14-15,18H,3-5,8,11-13,33H2,1-2H3,(H,35,38)/t15-,18?/m0/s1
InChIKeyHHHMTDLIADSNSP-BUSXIPJBSA-N
XLogP3.99
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide (CID 147778428) is (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCCC(NC(=O)[C@H](C)N)C3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide?
The InChIKey is HHHMTDLIADSNSP-BUSXIPJBSA-N. The full InChI is InChI=1S/C27H30Cl2F3N5O4S/c1-3-42(40,41)22-7-6-17(28)9-16(22)11-37-14-34-24-19(26(37)39)10-21(27(30,31)32)20(23(24)29)13-36-8-4-5-18(12-36)35-25(38)15(2)33/h6-7,9-10,14-15,18H,3-5,8,11-13,33H2,1-2H3,(H,35,38)/t15-,18?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide?
(2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide has a molecular weight of 648.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 147778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).