[3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid

C27H32F6N6O5S — CID 146217742

IUPAC[3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid
SMILESO=C(CCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O
InChIInChI=1S/C27H32F6N6O5S/c28-26(29,30)19-4-1-17(2-5-19)7-11-34-24(41)20-10-14-39(20)22-15-21(36-25(37-22)27(31,32)33)38-12-8-18(9-13-38)3-6-23(40)35-16-45(42,43)44/h1-2,4-5,15,18,20H,3,6-14,16H2,(H,34,41)(H,35,40)(H,42,43,44)/t20-/m0/s1
InChIKeyBTTUJVRWRKISPI-FQEVSTJZSA-N
MW666.65 g/mol
LogP3.41
Rot. Bonds11

About [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid

[3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid (PubChem CID 146217742) has the molecular formula C27H32F6N6O5S and a molecular weight of 666.65 g/mol. Its IUPAC name is [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid.

Molecular Properties

Compound Name[3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid
PubChem CID146217742
Molecular FormulaC27H32F6N6O5S
Molecular Weight666.65 g/mol
Exact Mass666.21
IUPAC Name[3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid
SMILESO=C(CCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O
InChIInChI=1S/C27H32F6N6O5S/c28-26(29,30)19-4-1-17(2-5-19)7-11-34-24(41)20-10-14-39(20)22-15-21(36-25(37-22)27(31,32)33)38-12-8-18(9-13-38)3-6-23(40)35-16-45(42,43)44/h1-2,4-5,15,18,20H,3,6-14,16H2,(H,34,41)(H,35,40)(H,42,43,44)/t20-/m0/s1
InChIKeyBTTUJVRWRKISPI-FQEVSTJZSA-N
XLogP3.41
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid?
The IUPAC name of [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid (CID 146217742) is [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid.
What is the SMILES notation for [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid?
The canonical SMILES for [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid is O=C(CCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)NCS(=O)(=O)O.
What is the InChIKey of [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid?
The InChIKey is BTTUJVRWRKISPI-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32F6N6O5S/c28-26(29,30)19-4-1-17(2-5-19)7-11-34-24(41)20-10-14-39(20)22-15-21(36-25(37-22)27(31,32)33)38-12-8-18(9-13-38)3-6-23(40)35-16-45(42,43)44/h1-2,4-5,15,18,20H,3,6-14,16H2,(H,34,41)(H,35,40)(H,42,43,44)/t20-/m0/s1.
What are the key properties of [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid?
[3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid has a molecular weight of 666.65 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]propanoylamino]methanesulfonic acid is sourced from PubChem (CID 146217742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).