[(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

C30H35F3N6O3 — CID 11192540

IUPAC[(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncco4)cn3)CC2)C1
InChIInChI=1S/C30H35F3N6O3/c31-30(32,33)22-5-11-34-26(17-22)38-13-6-20(7-14-38)28(40)39-15-8-24(19-39)37-23-3-9-29(41,10-4-23)25-2-1-21(18-36-25)27-35-12-16-42-27/h1-2,5,11-12,16-18,20,23-24,37,41H,3-4,6-10,13-15,19H2/t23?,24-,29?/m0/s1
InChIKeyCIMACNSBXGPQIJ-IDPZRHLESA-N
MW584.64 g/mol
LogP4.39
Rot. Bonds6

About [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone

[(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (PubChem CID 11192540) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
PubChem CID11192540
Molecular FormulaC30H35F3N6O3
Molecular Weight584.64 g/mol
Exact Mass584.27
IUPAC Name[(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncco4)cn3)CC2)C1
InChIInChI=1S/C30H35F3N6O3/c31-30(32,33)22-5-11-34-26(17-22)38-13-6-20(7-14-38)28(40)39-15-8-24(19-39)37-23-3-9-29(41,10-4-23)25-2-1-21(18-36-25)27-35-12-16-42-27/h1-2,5,11-12,16-18,20,23-24,37,41H,3-4,6-10,13-15,19H2/t23?,24-,29?/m0/s1
InChIKeyCIMACNSBXGPQIJ-IDPZRHLESA-N
XLogP4.39
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The IUPAC name of [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone (CID 11192540) is [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The canonical SMILES for [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(C(F)(F)F)ccn2)CC1)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncco4)cn3)CC2)C1.
What is the InChIKey of [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
The InChIKey is CIMACNSBXGPQIJ-IDPZRHLESA-N. The full InChI is InChI=1S/C30H35F3N6O3/c31-30(32,33)22-5-11-34-26(17-22)38-13-6-20(7-14-38)28(40)39-15-8-24(19-39)37-23-3-9-29(41,10-4-23)25-2-1-21(18-36-25)27-35-12-16-42-27/h1-2,5,11-12,16-18,20,23-24,37,41H,3-4,6-10,13-15,19H2/t23?,24-,29?/m0/s1.
What are the key properties of [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone?
[(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone has a molecular weight of 584.64 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-hydroxy-4-[5-(1,3-oxazol-2-yl)-2-pyridinyl]cyclohexyl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone is sourced from PubChem (CID 11192540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).