2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine

C18H22F3N5O3S — CID 174458115

IUPAC2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESC=CC(N1CCC(Oc2nccc(C(F)(F)F)n2)CC1)S(=O)(=O)C[C@]1(C)C=NC=N1
InChIInChI=1S/C18H22F3N5O3S/c1-3-15(30(27,28)11-17(2)10-22-12-24-17)26-8-5-13(6-9-26)29-16-23-7-4-14(25-16)18(19,20)21/h3-4,7,10,12-13,15H,1,5-6,8-9,11H2,2H3/t15?,17-/m0/s1
InChIKeyCRFHEDHKWZXINP-LWKPJOBUSA-N
MW445.47 g/mol
LogP2.14
Rot. Bonds7

About 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine

2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine (PubChem CID 174458115) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine
PubChem CID174458115
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC Name2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine
SMILESC=CC(N1CCC(Oc2nccc(C(F)(F)F)n2)CC1)S(=O)(=O)C[C@]1(C)C=NC=N1
InChIInChI=1S/C18H22F3N5O3S/c1-3-15(30(27,28)11-17(2)10-22-12-24-17)26-8-5-13(6-9-26)29-16-23-7-4-14(25-16)18(19,20)21/h3-4,7,10,12-13,15H,1,5-6,8-9,11H2,2H3/t15?,17-/m0/s1
InChIKeyCRFHEDHKWZXINP-LWKPJOBUSA-N
XLogP2.14
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine (CID 174458115) is 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine is C=CC(N1CCC(Oc2nccc(C(F)(F)F)n2)CC1)S(=O)(=O)C[C@]1(C)C=NC=N1.
What is the InChIKey of 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
The InChIKey is CRFHEDHKWZXINP-LWKPJOBUSA-N. The full InChI is InChI=1S/C18H22F3N5O3S/c1-3-15(30(27,28)11-17(2)10-22-12-24-17)26-8-5-13(6-9-26)29-16-23-7-4-14(25-16)18(19,20)21/h3-4,7,10,12-13,15H,1,5-6,8-9,11H2,2H3/t15?,17-/m0/s1.
What are the key properties of 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine?
2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine has a molecular weight of 445.47 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[[(4S)-4-methylimidazol-4-yl]methylsulfonyl]prop-2-enyl]piperidin-4-yl]oxy-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 174458115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).