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

C25H26ClF6N7O2 — CID 70693784

IUPACpropan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C25H26ClF6N7O2/c1-5-17-11-19(21-18(39(17)23(40)41-13(2)3)6-7-20(33-21)25(30,31)32)38(22-34-36-37(4)35-22)12-14-8-15(24(27,28)29)10-16(26)9-14/h6-10,13,17,19H,5,11-12H2,1-4H3/t17-,19+/m1/s1
InChIKeyZXKIBKXDOCBJMP-MJGOQNOKSA-N
MW605.97 g/mol
LogP6.58
Rot. Bonds6

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

propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70693784) has the molecular formula C25H26ClF6N7O2 and a molecular weight of 605.97 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70693784
Molecular FormulaC25H26ClF6N7O2
Molecular Weight605.97 g/mol
Exact Mass605.17
IUPAC Namepropan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C25H26ClF6N7O2/c1-5-17-11-19(21-18(39(17)23(40)41-13(2)3)6-7-20(33-21)25(30,31)32)38(22-34-36-37(4)35-22)12-14-8-15(24(27,28)29)10-16(26)9-14/h6-10,13,17,19H,5,11-12H2,1-4H3/t17-,19+/m1/s1
InChIKeyZXKIBKXDOCBJMP-MJGOQNOKSA-N
XLogP6.58
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.97
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70693784) is propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ZXKIBKXDOCBJMP-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H26ClF6N7O2/c1-5-17-11-19(21-18(39(17)23(40)41-13(2)3)6-7-20(33-21)25(30,31)32)38(22-34-36-37(4)35-22)12-14-8-15(24(27,28)29)10-16(26)9-14/h6-10,13,17,19H,5,11-12H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 605.97 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70693784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).