[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C24H35F3N4O3 — CID 53322811

IUPAC[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C24H35F3N4O3/c1-3-23(7-4-18(15-23)29-19-6-13-34-16-20(19)33-2)22(32)31-11-9-30(10-12-31)21-14-17(5-8-28-21)24(25,26)27/h5,8,14,18-20,29H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19+,20-,23+/m1/s1
InChIKeyZWOZFVJXMYUGLE-AWWSKVOZSA-N
MW484.56 g/mol
LogP3.09
Rot. Bonds6

About [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53322811) has the molecular formula C24H35F3N4O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53322811
Molecular FormulaC24H35F3N4O3
Molecular Weight484.56 g/mol
Exact Mass484.27
IUPAC Name[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C24H35F3N4O3/c1-3-23(7-4-18(15-23)29-19-6-13-34-16-20(19)33-2)22(32)31-11-9-30(10-12-31)21-14-17(5-8-28-21)24(25,26)27/h5,8,14,18-20,29H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19+,20-,23+/m1/s1
InChIKeyZWOZFVJXMYUGLE-AWWSKVOZSA-N
XLogP3.09
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[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)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53322811) is [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1.
What is the InChIKey of [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is ZWOZFVJXMYUGLE-AWWSKVOZSA-N. The full InChI is InChI=1S/C24H35F3N4O3/c1-3-23(7-4-18(15-23)29-19-6-13-34-16-20(19)33-2)22(32)31-11-9-30(10-12-31)21-14-17(5-8-28-21)24(25,26)27/h5,8,14,18-20,29H,3-4,6-7,9-13,15-16H2,1-2H3/t18-,19+,20-,23+/m1/s1.
What are the key properties of [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 484.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-ethyl-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53322811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).