5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C23H34ClF3N4O3S — CID 149056100

IUPAC5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(COCCC2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H34ClF3N4O3S/c24-20-14-28-22(29-15-20)30-7-3-18(4-8-30)21-13-19(21)5-11-34-16-17-1-9-31(10-2-17)35(32,33)12-6-23(25,26)27/h14-15,17-19,21H,1-13,16H2/t19?,21-/m1/s1
InChIKeyQKWARJYSODAIMI-VGAJERRHSA-N
MW539.06 g/mol
LogP4.38
Rot. Bonds10

About 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 149056100) has the molecular formula C23H34ClF3N4O3S and a molecular weight of 539.06 g/mol. Its IUPAC name is 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID149056100
Molecular FormulaC23H34ClF3N4O3S
Molecular Weight539.06 g/mol
Exact Mass538.20
IUPAC Name5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESO=S(=O)(CCC(F)(F)F)N1CCC(COCCC2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H34ClF3N4O3S/c24-20-14-28-22(29-15-20)30-7-3-18(4-8-30)21-13-19(21)5-11-34-16-17-1-9-31(10-2-17)35(32,33)12-6-23(25,26)27/h14-15,17-19,21H,1-13,16H2/t19?,21-/m1/s1
InChIKeyQKWARJYSODAIMI-VGAJERRHSA-N
XLogP4.38
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 149056100) is 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is O=S(=O)(CCC(F)(F)F)N1CCC(COCCC2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is QKWARJYSODAIMI-VGAJERRHSA-N. The full InChI is InChI=1S/C23H34ClF3N4O3S/c24-20-14-28-22(29-15-20)30-7-3-18(4-8-30)21-13-19(21)5-11-34-16-17-1-9-31(10-2-17)35(32,33)12-6-23(25,26)27/h14-15,17-19,21H,1-13,16H2/t19?,21-/m1/s1.
What are the key properties of 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 539.06 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 149056100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).