(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C31H35F4N3O3 — CID 146521621

IUPAC(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESC=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CC[C@@H](c3ccc(F)cc3)C(C(=O)O)C2)CO1
InChIInChI=1S/C31H35F4N3O3/c1-19(37-13-10-28-21(16-37)14-23(15-36-28)31(33,34)35)30(22-4-5-22)11-8-25(18-41-30)38-12-9-26(27(17-38)29(39)40)20-2-6-24(32)7-3-20/h2-3,6-7,14-15,22,25-27H,1,4-5,8-13,16-18H2,(H,39,40)/t25-,26+,27?,30-/m1/s1
InChIKeyKAZNGLHTYWAXKM-FAEYSPDLSA-N
MW573.63 g/mol
LogP5.63
Rot. Bonds6

About (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 146521621) has the molecular formula C31H35F4N3O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID146521621
Molecular FormulaC31H35F4N3O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESC=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CC[C@@H](c3ccc(F)cc3)C(C(=O)O)C2)CO1
InChIInChI=1S/C31H35F4N3O3/c1-19(37-13-10-28-21(16-37)14-23(15-36-28)31(33,34)35)30(22-4-5-22)11-8-25(18-41-30)38-12-9-26(27(17-38)29(39)40)20-2-6-24(32)7-3-20/h2-3,6-7,14-15,22,25-27H,1,4-5,8-13,16-18H2,(H,39,40)/t25-,26+,27?,30-/m1/s1
InChIKeyKAZNGLHTYWAXKM-FAEYSPDLSA-N
XLogP5.63
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 146521621) is (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is C=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CC[C@@H](c3ccc(F)cc3)C(C(=O)O)C2)CO1.
What is the InChIKey of (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is KAZNGLHTYWAXKM-FAEYSPDLSA-N. The full InChI is InChI=1S/C31H35F4N3O3/c1-19(37-13-10-28-21(16-37)14-23(15-36-28)31(33,34)35)30(22-4-5-22)11-8-25(18-41-30)38-12-9-26(27(17-38)29(39)40)20-2-6-24(32)7-3-20/h2-3,6-7,14-15,22,25-27H,1,4-5,8-13,16-18H2,(H,39,40)/t25-,26+,27?,30-/m1/s1.
What are the key properties of (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 573.63 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 146521621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).