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

C24H35F3N4O4 — CID 53322812

IUPAC[(1S,3R)-1-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC[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/C24H35F3N4O4/c1-33-16-23(6-3-18(14-23)29-19-5-12-35-15-20(19)34-2)22(32)31-10-8-30(9-11-31)21-13-17(4-7-28-21)24(25,26)27/h4,7,13,18-20,29H,3,5-6,8-12,14-16H2,1-2H3/t18-,19+,20-,23+/m1/s1
InChIKeyLEKDUFRGDHBSPX-AWWSKVOZSA-N
MW500.56 g/mol
LogP2.33
Rot. Bonds7

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

[(1S,3R)-1-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53322812) has the molecular formula C24H35F3N4O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is [(1S,3R)-1-(methoxymethyl)-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-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53322812
Molecular FormulaC24H35F3N4O4
Molecular Weight500.56 g/mol
Exact Mass500.26
IUPAC Name[(1S,3R)-1-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC[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/C24H35F3N4O4/c1-33-16-23(6-3-18(14-23)29-19-5-12-35-15-20(19)34-2)22(32)31-10-8-30(9-11-31)21-13-17(4-7-28-21)24(25,26)27/h4,7,13,18-20,29H,3,5-6,8-12,14-16H2,1-2H3/t18-,19+,20-,23+/m1/s1
InChIKeyLEKDUFRGDHBSPX-AWWSKVOZSA-N
XLogP2.33
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-(methoxymethyl)-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-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53322812) is [(1S,3R)-1-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COC[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-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LEKDUFRGDHBSPX-AWWSKVOZSA-N. The full InChI is InChI=1S/C24H35F3N4O4/c1-33-16-23(6-3-18(14-23)29-19-5-12-35-15-20(19)34-2)22(32)31-10-8-30(9-11-31)21-13-17(4-7-28-21)24(25,26)27/h4,7,13,18-20,29H,3,5-6,8-12,14-16H2,1-2H3/t18-,19+,20-,23+/m1/s1.
What are the key properties of [(1S,3R)-1-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-1-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 500.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(methoxymethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53322812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).