[2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

C22H24ClF3N4O2 — CID 170311762

IUPAC[2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H24ClF3N4O2/c1-14(17-3-2-16(10-18(17)23)22(24,25)26)29-20-27-11-15(12-28-20)19(31)30-7-4-21(13-30)5-8-32-9-6-21/h2-3,10-12,14H,4-9,13H2,1H3,(H,27,28,29)/t14-/m0/s1
InChIKeyDZYSKTZHFKLQKU-AWEZNQCLSA-N
MW468.91 g/mol
LogP4.96
Rot. Bonds4

About [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

[2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (PubChem CID 170311762) has the molecular formula C22H24ClF3N4O2 and a molecular weight of 468.91 g/mol. Its IUPAC name is [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name[2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
PubChem CID170311762
Molecular FormulaC22H24ClF3N4O2
Molecular Weight468.91 g/mol
Exact Mass468.15
IUPAC Name[2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H24ClF3N4O2/c1-14(17-3-2-16(10-18(17)23)22(24,25)26)29-20-27-11-15(12-28-20)19(31)30-7-4-21(13-30)5-8-32-9-6-21/h2-3,10-12,14H,4-9,13H2,1H3,(H,27,28,29)/t14-/m0/s1
InChIKeyDZYSKTZHFKLQKU-AWEZNQCLSA-N
XLogP4.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (CID 170311762) is [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is C[C@H](Nc1ncc(C(=O)N2CCC3(CCOCC3)C2)cn1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The InChIKey is DZYSKTZHFKLQKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2/c1-14(17-3-2-16(10-18(17)23)22(24,25)26)29-20-27-11-15(12-28-20)19(31)30-7-4-21(13-30)5-8-32-9-6-21/h2-3,10-12,14H,4-9,13H2,1H3,(H,27,28,29)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
[2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone has a molecular weight of 468.91 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 170311762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).