[(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C24H35F3N4O3S — CID 143492732

IUPAC[(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C24H35F3N4O3S/c1-17(2)23(7-3-20(16-23)29-19-5-13-35(33,34)14-6-19)22(32)31-11-9-30(10-12-31)21-15-18(4-8-28-21)24(25,26)27/h4,8,15,17,19-20,29H,3,5-7,9-14,16H2,1-2H3/t20?,23-/m0/s1
InChIKeyBRIOUMYZLOBZCO-AKRCKQFNSA-N
MW516.63 g/mol
LogP3.11
Rot. Bonds5

About [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 143492732) has the molecular formula C24H35F3N4O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID143492732
Molecular FormulaC24H35F3N4O3S
Molecular Weight516.63 g/mol
Exact Mass516.24
IUPAC Name[(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C24H35F3N4O3S/c1-17(2)23(7-3-20(16-23)29-19-5-13-35(33,34)14-6-19)22(32)31-11-9-30(10-12-31)21-15-18(4-8-28-21)24(25,26)27/h4,8,15,17,19-20,29H,3,5-7,9-14,16H2,1-2H3/t20?,23-/m0/s1
InChIKeyBRIOUMYZLOBZCO-AKRCKQFNSA-N
XLogP3.11
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 143492732) is [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CCC(NC2CCS(=O)(=O)CC2)C1.
What is the InChIKey of [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is BRIOUMYZLOBZCO-AKRCKQFNSA-N. The full InChI is InChI=1S/C24H35F3N4O3S/c1-17(2)23(7-3-20(16-23)29-19-5-13-35(33,34)14-6-19)22(32)31-11-9-30(10-12-31)21-15-18(4-8-28-21)24(25,26)27/h4,8,15,17,19-20,29H,3,5-7,9-14,16H2,1-2H3/t20?,23-/m0/s1.
What are the key properties of [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 516.63 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(1,1-dioxothian-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143492732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).