propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C27H32F6N4O3 — CID 70693768

IUPACpropan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(N(C)C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C27H32F6N4O3/c1-7-20-13-22(24-21(8-9-23(34-24)35(5)6)37(20)25(39)40-15(2)3)36(16(4)38)14-17-10-18(26(28,29)30)12-19(11-17)27(31,32)33/h8-12,15,20,22H,7,13-14H2,1-6H3/t20-,22+/m1/s1
InChIKeyNUXKXDXUQRXXFZ-IRLDBZIGSA-N
MW574.57 g/mol
LogP6.81
Rot. Bonds6

About propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70693768) has the molecular formula C27H32F6N4O3 and a molecular weight of 574.57 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70693768
Molecular FormulaC27H32F6N4O3
Molecular Weight574.57 g/mol
Exact Mass574.24
IUPAC Namepropan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(N(C)C)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C27H32F6N4O3/c1-7-20-13-22(24-21(8-9-23(34-24)35(5)6)37(20)25(39)40-15(2)3)36(16(4)38)14-17-10-18(26(28,29)30)12-19(11-17)27(31,32)33/h8-12,15,20,22H,7,13-14H2,1-6H3/t20-,22+/m1/s1
InChIKeyNUXKXDXUQRXXFZ-IRLDBZIGSA-N
XLogP6.81
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70693768) is propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(N(C)C)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is NUXKXDXUQRXXFZ-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H32F6N4O3/c1-7-20-13-22(24-21(8-9-23(34-24)35(5)6)37(20)25(39)40-15(2)3)36(16(4)38)14-17-10-18(26(28,29)30)12-19(11-17)27(31,32)33/h8-12,15,20,22H,7,13-14H2,1-6H3/t20-,22+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 574.57 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70693768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).