(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide

C23H29F3N4O2 — CID 68970967

IUPAC(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide
SMILESCc1ccncc1CN(c1ccc(OC(F)(F)F)cc1)C1CCN([C@H](C)CC(N)=O)CC1
InChIInChI=1S/C23H29F3N4O2/c1-16-7-10-28-14-18(16)15-30(19-3-5-21(6-4-19)32-23(24,25)26)20-8-11-29(12-9-20)17(2)13-22(27)31/h3-7,10,14,17,20H,8-9,11-13,15H2,1-2H3,(H2,27,31)/t17-/m1/s1
InChIKeyUGCIKZJXRNDSGQ-QGZVFWFLSA-N
MW450.51 g/mol
LogP4.02
Rot. Bonds8

About (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide

(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide (PubChem CID 68970967) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide
PubChem CID68970967
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Name(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide
SMILESCc1ccncc1CN(c1ccc(OC(F)(F)F)cc1)C1CCN([C@H](C)CC(N)=O)CC1
InChIInChI=1S/C23H29F3N4O2/c1-16-7-10-28-14-18(16)15-30(19-3-5-21(6-4-19)32-23(24,25)26)20-8-11-29(12-9-20)17(2)13-22(27)31/h3-7,10,14,17,20H,8-9,11-13,15H2,1-2H3,(H2,27,31)/t17-/m1/s1
InChIKeyUGCIKZJXRNDSGQ-QGZVFWFLSA-N
XLogP4.02
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide?
The IUPAC name of (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide (CID 68970967) is (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide.
What is the SMILES notation for (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide?
The canonical SMILES for (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide is Cc1ccncc1CN(c1ccc(OC(F)(F)F)cc1)C1CCN([C@H](C)CC(N)=O)CC1.
What is the InChIKey of (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide?
The InChIKey is UGCIKZJXRNDSGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-16-7-10-28-14-18(16)15-30(19-3-5-21(6-4-19)32-23(24,25)26)20-8-11-29(12-9-20)17(2)13-22(27)31/h3-7,10,14,17,20H,8-9,11-13,15H2,1-2H3,(H2,27,31)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide?
(3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide has a molecular weight of 450.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[N-[(4-methyl-3-pyridinyl)methyl]-4-(trifluoromethoxy)anilino]piperidin-1-yl]butanamide is sourced from PubChem (CID 68970967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).