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

C25H37F3N4O4 — CID 53326703

IUPAC[(1S,3R)-1-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCOC[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/C25H37F3N4O4/c1-3-35-17-24(7-4-19(15-24)30-20-6-13-36-16-21(20)34-2)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,19-21,30H,3-4,6-7,9-13,15-17H2,1-2H3/t19-,20+,21-,24+/m1/s1
InChIKeyFNJQBCZQRYMDNK-WHLIWEHUSA-N
MW514.59 g/mol
LogP2.72
Rot. Bonds8

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

[(1S,3R)-1-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53326703) has the molecular formula C25H37F3N4O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is [(1S,3R)-1-(ethoxymethyl)-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-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53326703
Molecular FormulaC25H37F3N4O4
Molecular Weight514.59 g/mol
Exact Mass514.28
IUPAC Name[(1S,3R)-1-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCOC[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/C25H37F3N4O4/c1-3-35-17-24(7-4-19(15-24)30-20-6-13-36-16-21(20)34-2)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,19-21,30H,3-4,6-7,9-13,15-17H2,1-2H3/t19-,20+,21-,24+/m1/s1
InChIKeyFNJQBCZQRYMDNK-WHLIWEHUSA-N
XLogP2.72
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-1-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53326703) is [(1S,3R)-1-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CCOC[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-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is FNJQBCZQRYMDNK-WHLIWEHUSA-N. The full InChI is InChI=1S/C25H37F3N4O4/c1-3-35-17-24(7-4-19(15-24)30-20-6-13-36-16-21(20)34-2)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,19-21,30H,3-4,6-7,9-13,15-17H2,1-2H3/t19-,20+,21-,24+/m1/s1.
What are the key properties of [(1S,3R)-1-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-1-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 514.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(ethoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53326703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).