(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid

C30H31F6N5O4 — CID 154188200

IUPAC(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
SMILESCC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(OC)ccc2N1C(=O)O
InChIInChI=1S/C30H31F6N5O4/c1-3-28(37)15-22(21-14-20(44-2)4-5-24(21)41(28)27(42)43)26-38-16-25(40-6-8-45-9-7-40)23(39-26)12-17-10-18(29(31,32)33)13-19(11-17)30(34,35)36/h4-5,10-11,13-14,16,22H,3,6-9,12,15,37H2,1-2H3,(H,42,43)/t22-,28+/m0/s1
InChIKeyPVIPEZUJIXRULS-RBISFHTESA-N
MW639.60 g/mol
LogP6.04
Rot. Bonds6

About (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid

(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid (PubChem CID 154188200) has the molecular formula C30H31F6N5O4 and a molecular weight of 639.60 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
PubChem CID154188200
Molecular FormulaC30H31F6N5O4
Molecular Weight639.60 g/mol
Exact Mass639.23
IUPAC Name(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
SMILESCC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(OC)ccc2N1C(=O)O
InChIInChI=1S/C30H31F6N5O4/c1-3-28(37)15-22(21-14-20(44-2)4-5-24(21)41(28)27(42)43)26-38-16-25(40-6-8-45-9-7-40)23(39-26)12-17-10-18(29(31,32)33)13-19(11-17)30(34,35)36/h4-5,10-11,13-14,16,22H,3,6-9,12,15,37H2,1-2H3,(H,42,43)/t22-,28+/m0/s1
InChIKeyPVIPEZUJIXRULS-RBISFHTESA-N
XLogP6.04
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid with MolForge

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Related Compounds

3-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
CID 154400828
(2R,4S)-2-amino-4-[4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
CID 158080537
(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid
CID 154176375
3-[(2R,4S)-2-amino-4-[3-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
CID 154158600
2-[[2-[(2R,4S)-2-amino-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinolin-4-yl]-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrimidine-5-carbonyl]amino]acetic acid
CID 154208769
(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-carboxybutoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;ethoxyethane
CID 160595898
(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3-carboxypropoxy)-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
CID 150053891
2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid
CID 159060219
6-[(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxyhexanoic acid
CID 150303747
3-[(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
CID 151095189
(2R,4S)-2-amino-4-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-carboxypiperidin-1-yl)-2-pyridinyl]-2-ethyl-6-methoxy-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;ethoxyethane
CID 159146024
2-amino-3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-1,5-naphthyridine-1-carboxylic acid;3-(2-carboxyethoxy)propanoic acid
CID 159240874

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid (CID 154188200) is (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid is CC[C@]1(N)C[C@H](c2ncc(N3CCOCC3)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2cc(OC)ccc2N1C(=O)O.
What is the InChIKey of (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?
The InChIKey is PVIPEZUJIXRULS-RBISFHTESA-N. The full InChI is InChI=1S/C30H31F6N5O4/c1-3-28(37)15-22(21-14-20(44-2)4-5-24(21)41(28)27(42)43)26-38-16-25(40-6-8-45-9-7-40)23(39-26)12-17-10-18(29(31,32)33)13-19(11-17)30(34,35)36/h4-5,10-11,13-14,16,22H,3,6-9,12,15,37H2,1-2H3,(H,42,43)/t22-,28+/m0/s1.
What are the key properties of (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid?
(2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 639.60 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-amino-4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]-2-ethyl-6-methoxy-3,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 154188200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).