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

C25H36F4N4O3 — CID 53321503

IUPAC[(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CCCF)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C25H36F4N4O3/c1-35-21-17-36-14-5-20(21)31-19-3-7-24(16-19,6-2-8-26)23(34)33-12-10-32(11-13-33)22-15-18(4-9-30-22)25(27,28)29/h4,9,15,19-21,31H,2-3,5-8,10-14,16-17H2,1H3/t19-,20+,21-,24+/m1/s1
InChIKeyUZWRRGVJNFNZSJ-WHLIWEHUSA-N
MW516.58 g/mol
LogP3.43
Rot. Bonds8

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

[(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53321503) has the molecular formula C25H36F4N4O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53321503
Molecular FormulaC25H36F4N4O3
Molecular Weight516.58 g/mol
Exact Mass516.27
IUPAC Name[(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CCCF)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C25H36F4N4O3/c1-35-21-17-36-14-5-20(21)31-19-3-7-24(16-19,6-2-8-26)23(34)33-12-10-32(11-13-33)22-15-18(4-9-30-22)25(27,28)29/h4,9,15,19-21,31H,2-3,5-8,10-14,16-17H2,1H3/t19-,20+,21-,24+/m1/s1
InChIKeyUZWRRGVJNFNZSJ-WHLIWEHUSA-N
XLogP3.43
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3R)-1-(3-fluoropropyl)-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 [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53321503) is [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CCCF)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1.
What is the InChIKey of [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is UZWRRGVJNFNZSJ-WHLIWEHUSA-N. The full InChI is InChI=1S/C25H36F4N4O3/c1-35-21-17-36-14-5-20(21)31-19-3-7-24(16-19,6-2-8-26)23(34)33-12-10-32(11-13-33)22-15-18(4-9-30-22)25(27,28)29/h4,9,15,19-21,31H,2-3,5-8,10-14,16-17H2,1H3/t19-,20+,21-,24+/m1/s1.
What are the key properties of [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 516.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-(3-fluoropropyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53321503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).