ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate

C26H36F3N3O3 — CID 24985524

IUPACethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C26H36F3N3O3/c1-4-35-23(33)18-6-10-31(11-7-18)21-5-9-25(14-21,17(2)3)24(34)32-12-8-22-19(16-32)13-20(15-30-22)26(27,28)29/h13,15,17-18,21H,4-12,14,16H2,1-3H3/t21?,25-/m0/s1
InChIKeyGUJBSNLKWLADNY-QBGQUKIHSA-N
MW495.59 g/mol
LogP4.46
Rot. Bonds5

About ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate

ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate (PubChem CID 24985524) has the molecular formula C26H36F3N3O3 and a molecular weight of 495.59 g/mol. Its IUPAC name is ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate
PubChem CID24985524
Molecular FormulaC26H36F3N3O3
Molecular Weight495.59 g/mol
Exact Mass495.27
IUPAC Nameethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C26H36F3N3O3/c1-4-35-23(33)18-6-10-31(11-7-18)21-5-9-25(14-21,17(2)3)24(34)32-12-8-22-19(16-32)13-20(15-30-22)26(27,28)29/h13,15,17-18,21H,4-12,14,16H2,1-3H3/t21?,25-/m0/s1
InChIKeyGUJBSNLKWLADNY-QBGQUKIHSA-N
XLogP4.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate (CID 24985524) is ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1.
What is the InChIKey of ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate?
The InChIKey is GUJBSNLKWLADNY-QBGQUKIHSA-N. The full InChI is InChI=1S/C26H36F3N3O3/c1-4-35-23(33)18-6-10-31(11-7-18)21-5-9-25(14-21,17(2)3)24(34)32-12-8-22-19(16-32)13-20(15-30-22)26(27,28)29/h13,15,17-18,21H,4-12,14,16H2,1-3H3/t21?,25-/m0/s1.
What are the key properties of ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate?
ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate has a molecular weight of 495.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]piperidine-4-carboxylate is sourced from PubChem (CID 24985524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).