[(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C26H39F3N4O2 — CID 54583186

IUPAC[(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCC1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIInChI=1S/C26H39F3N4O2/c1-4-19-17-35-14-7-22(19)31-21-5-8-25(16-21,18(2)3)24(34)33-12-10-32(11-13-33)23-15-20(6-9-30-23)26(27,28)29/h6,9,15,18-19,21-22,31H,4-5,7-8,10-14,16-17H2,1-3H3/t19?,21-,22+,25+/m1/s1
InChIKeyRJYBDEJWDSFJHQ-KLYITFQCSA-N
MW496.62 g/mol
LogP4.35
Rot. Bonds6

About [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 54583186) has the molecular formula C26H39F3N4O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID54583186
Molecular FormulaC26H39F3N4O2
Molecular Weight496.62 g/mol
Exact Mass496.30
IUPAC Name[(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCC1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
InChIInChI=1S/C26H39F3N4O2/c1-4-19-17-35-14-7-22(19)31-21-5-8-25(16-21,18(2)3)24(34)33-12-10-32(11-13-33)23-15-20(6-9-30-23)26(27,28)29/h6,9,15,18-19,21-22,31H,4-5,7-8,10-14,16-17H2,1-3H3/t19?,21-,22+,25+/m1/s1
InChIKeyRJYBDEJWDSFJHQ-KLYITFQCSA-N
XLogP4.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 54583186) is [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CCC1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is RJYBDEJWDSFJHQ-KLYITFQCSA-N. The full InChI is InChI=1S/C26H39F3N4O2/c1-4-19-17-35-14-7-22(19)31-21-5-8-25(16-21,18(2)3)24(34)33-12-10-32(11-13-33)23-15-20(6-9-30-23)26(27,28)29/h6,9,15,18-19,21-22,31H,4-5,7-8,10-14,16-17H2,1-3H3/t19?,21-,22+,25+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 496.62 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(4S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 54583186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).