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

C24H32F6N4O4 — CID 53326721

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(O)C(F)(F)F)C1
InChIInChI=1S/C24H32F6N4O4/c1-37-18-14-38-11-4-17(18)32-16-2-5-22(13-16,20(35)24(28,29)30)21(36)34-9-7-33(8-10-34)19-12-15(3-6-31-19)23(25,26)27/h3,6,12,16-18,20,32,35H,2,4-5,7-11,13-14H2,1H3/t16-,17+,18-,20?,22+/m1/s1
InChIKeyUZRULJNSSUAOBU-UUCWOBOSSA-N
MW554.53 g/mol
LogP2.60
Rot. Bonds6

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

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53326721) has the molecular formula C24H32F6N4O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53326721
Molecular FormulaC24H32F6N4O4
Molecular Weight554.53 g/mol
Exact Mass554.23
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(O)C(F)(F)F)C1
InChIInChI=1S/C24H32F6N4O4/c1-37-18-14-38-11-4-17(18)32-16-2-5-22(13-16,20(35)24(28,29)30)21(36)34-9-7-33(8-10-34)19-12-15(3-6-31-19)23(25,26)27/h3,6,12,16-18,20,32,35H,2,4-5,7-11,13-14H2,1H3/t16-,17+,18-,20?,22+/m1/s1
InChIKeyUZRULJNSSUAOBU-UUCWOBOSSA-N
XLogP2.60
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)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)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53326721) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(O)C(F)(F)F)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is UZRULJNSSUAOBU-UUCWOBOSSA-N. The full InChI is InChI=1S/C24H32F6N4O4/c1-37-18-14-38-11-4-17(18)32-16-2-5-22(13-16,20(35)24(28,29)30)21(36)34-9-7-33(8-10-34)19-12-15(3-6-31-19)23(25,26)27/h3,6,12,16-18,20,32,35H,2,4-5,7-11,13-14H2,1H3/t16-,17+,18-,20?,22+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 554.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53326721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).