ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C28H30F6N6O5S — CID 54211226

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(CSc3nnnn3C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C28H30F6N6O5S/c1-6-45-26(42)40-15(2)7-21(20-10-17(23(43-4)12-22(20)40)14-46-24-35-36-37-38(24)3)39(25(41)44-5)13-16-8-18(27(29,30)31)11-19(9-16)28(32,33)34/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m1/s1
InChIKeyPWBSCEHTTRNRKP-VFNWGFHPSA-N
MW676.64 g/mol
LogP6.61
Rot. Bonds8

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54211226) has the molecular formula C28H30F6N6O5S and a molecular weight of 676.64 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54211226
Molecular FormulaC28H30F6N6O5S
Molecular Weight676.64 g/mol
Exact Mass676.19
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc(OC)c(CSc3nnnn3C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C
InChIInChI=1S/C28H30F6N6O5S/c1-6-45-26(42)40-15(2)7-21(20-10-17(23(43-4)12-22(20)40)14-46-24-35-36-37-38(24)3)39(25(41)44-5)13-16-8-18(27(29,30)31)11-19(9-16)28(32,33)34/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m1/s1
InChIKeyPWBSCEHTTRNRKP-VFNWGFHPSA-N
XLogP6.61
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54211226) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2cc(OC)c(CSc3nnnn3C)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1C.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PWBSCEHTTRNRKP-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H30F6N6O5S/c1-6-45-26(42)40-15(2)7-21(20-10-17(23(43-4)12-22(20)40)14-46-24-35-36-37-38(24)3)39(25(41)44-5)13-16-8-18(27(29,30)31)11-19(9-16)28(32,33)34/h8-12,15,21H,6-7,13-14H2,1-5H3/t15-,21+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 676.64 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-methoxy-2-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54211226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).