[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C28H39FN4O3 — CID 70861778

IUPAC[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(CF)ccn4)CC3)(C(C)C)C2)c(OC)c1
InChIInChI=1S/C28H39FN4O3/c1-20(2)28(9-7-23(17-28)31-19-22-5-6-24(35-3)16-25(22)36-4)27(34)33-13-11-32(12-14-33)26-15-21(18-29)8-10-30-26/h5-6,8,10,15-16,20,23,31H,7,9,11-14,17-19H2,1-4H3/t23-,28+/m1/s1
InChIKeyFBUWLJDMQUIELW-LXFBAYGMSA-N
MW498.64 g/mol
LogP4.20
Rot. Bonds9

About [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 70861778) has the molecular formula C28H39FN4O3 and a molecular weight of 498.64 g/mol. Its IUPAC name is [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID70861778
Molecular FormulaC28H39FN4O3
Molecular Weight498.64 g/mol
Exact Mass498.30
IUPAC Name[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(CF)ccn4)CC3)(C(C)C)C2)c(OC)c1
InChIInChI=1S/C28H39FN4O3/c1-20(2)28(9-7-23(17-28)31-19-22-5-6-24(35-3)16-25(22)36-4)27(34)33-13-11-32(12-14-33)26-15-21(18-29)8-10-30-26/h5-6,8,10,15-16,20,23,31H,7,9,11-14,17-19H2,1-4H3/t23-,28+/m1/s1
InChIKeyFBUWLJDMQUIELW-LXFBAYGMSA-N
XLogP4.20
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 70861778) is [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COc1ccc(CN[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(CF)ccn4)CC3)(C(C)C)C2)c(OC)c1.
What is the InChIKey of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is FBUWLJDMQUIELW-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H39FN4O3/c1-20(2)28(9-7-23(17-28)31-19-22-5-6-24(35-3)16-25(22)36-4)27(34)33-13-11-32(12-14-33)26-15-21(18-29)8-10-30-26/h5-6,8,10,15-16,20,23,31H,7,9,11-14,17-19H2,1-4H3/t23-,28+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.64 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(fluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 70861778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).