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

C24H32F6N4O3 — CID 53325460

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C24H32F6N4O3/c1-36-19-14-37-11-4-18(19)32-17-2-5-22(13-17,15-23(25,26)27)21(35)34-9-7-33(8-10-34)20-12-16(3-6-31-20)24(28,29)30/h3,6,12,17-19,32H,2,4-5,7-11,13-15H2,1H3/t17-,18+,19-,22+/m1/s1
InChIKeyWXRJQYAAIDCOMB-MOXWOTFGSA-N
MW538.53 g/mol
LogP3.63
Rot. Bonds6

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

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53325460) has the molecular formula C24H32F6N4O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)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-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53325460
Molecular FormulaC24H32F6N4O3
Molecular Weight538.53 g/mol
Exact Mass538.24
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C24H32F6N4O3/c1-36-19-14-37-11-4-18(19)32-17-2-5-22(13-17,15-23(25,26)27)21(35)34-9-7-33(8-10-34)20-12-16(3-6-31-20)24(28,29)30/h3,6,12,17-19,32H,2,4-5,7-11,13-15H2,1H3/t17-,18+,19-,22+/m1/s1
InChIKeyWXRJQYAAIDCOMB-MOXWOTFGSA-N
XLogP3.63
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)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-trifluoroethyl)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-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53325460) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)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-trifluoroethyl)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-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is WXRJQYAAIDCOMB-MOXWOTFGSA-N. The full InChI is InChI=1S/C24H32F6N4O3/c1-36-19-14-37-11-4-18(19)32-17-2-5-22(13-17,15-23(25,26)27)21(35)34-9-7-33(8-10-34)20-12-16(3-6-31-20)24(28,29)30/h3,6,12,17-19,32H,2,4-5,7-11,13-15H2,1H3/t17-,18+,19-,22+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 538.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-trifluoroethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53325460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).