3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one

C30H41F3N4O — CID 58577194

IUPAC3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C30H41F3N4O/c1-29(2,3)24-6-8-26(9-7-24)35-27-10-14-36(15-11-27)16-12-28(38)37-13-4-5-22(21-37)17-23-18-25(20-34-19-23)30(31,32)33/h6-9,18-20,22,27,35H,4-5,10-17,21H2,1-3H3/t22-/m1/s1
InChIKeyBFKQFAMPBFSHPV-JOCHJYFZSA-N
MW530.68 g/mol
LogP6.15
Rot. Bonds7

About 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one

3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 58577194) has the molecular formula C30H41F3N4O and a molecular weight of 530.68 g/mol. Its IUPAC name is 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
PubChem CID58577194
Molecular FormulaC30H41F3N4O
Molecular Weight530.68 g/mol
Exact Mass530.32
IUPAC Name3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1
InChIInChI=1S/C30H41F3N4O/c1-29(2,3)24-6-8-26(9-7-24)35-27-10-14-36(15-11-27)16-12-28(38)37-13-4-5-22(21-37)17-23-18-25(20-34-19-23)30(31,32)33/h6-9,18-20,22,27,35H,4-5,10-17,21H2,1-3H3/t22-/m1/s1
InChIKeyBFKQFAMPBFSHPV-JOCHJYFZSA-N
XLogP6.15
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one (CID 58577194) is 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one is CC(C)(C)c1ccc(NC2CCN(CCC(=O)N3CCC[C@H](Cc4cncc(C(F)(F)F)c4)C3)CC2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is BFKQFAMPBFSHPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H41F3N4O/c1-29(2,3)24-6-8-26(9-7-24)35-27-10-14-36(15-11-27)16-12-28(38)37-13-4-5-22(21-37)17-23-18-25(20-34-19-23)30(31,32)33/h6-9,18-20,22,27,35H,4-5,10-17,21H2,1-3H3/t22-/m1/s1.
What are the key properties of 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one?
3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 530.68 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[(3R)-3-[[5-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58577194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).