1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide

C35H42F5N5O3 — CID 164543447

IUPAC1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide
SMILESCC(C)OCCOc1ccc(C(/C=C\N)=C/Cc2cc(CN3CCC(F)(F)C(N)C3)cc(-c3ccc(C(F)(F)F)nc3)c2)cc1.NC=O
InChIInChI=1S/C34H39F5N4O2.CH3NO/c1-23(2)44-15-16-45-30-8-5-26(6-9-30)27(11-13-40)4-3-24-17-25(21-43-14-12-33(35,36)31(41)22-43)19-29(18-24)28-7-10-32(42-20-28)34(37,38)39;2-1-3/h4-11,13,17-20,23,31H,3,12,14-16,21-22,40-41H2,1-2H3;1H,(H2,2,3)/b13-11-,27-4+;
InChIKeyYEHZYZUHKQWOSK-DTWSDDNSSA-N
MW675.74 g/mol
LogP5.94
Rot. Bonds12

About 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide

1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide (PubChem CID 164543447) has the molecular formula C35H42F5N5O3 and a molecular weight of 675.74 g/mol. Its IUPAC name is 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide.

Molecular Properties

Compound Name1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide
PubChem CID164543447
Molecular FormulaC35H42F5N5O3
Molecular Weight675.74 g/mol
Exact Mass675.32
IUPAC Name1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide
SMILESCC(C)OCCOc1ccc(C(/C=C\N)=C/Cc2cc(CN3CCC(F)(F)C(N)C3)cc(-c3ccc(C(F)(F)F)nc3)c2)cc1.NC=O
InChIInChI=1S/C34H39F5N4O2.CH3NO/c1-23(2)44-15-16-45-30-8-5-26(6-9-30)27(11-13-40)4-3-24-17-25(21-43-14-12-33(35,36)31(41)22-43)19-29(18-24)28-7-10-32(42-20-28)34(37,38)39;2-1-3/h4-11,13,17-20,23,31H,3,12,14-16,21-22,40-41H2,1-2H3;1H,(H2,2,3)/b13-11-,27-4+;
InChIKeyYEHZYZUHKQWOSK-DTWSDDNSSA-N
XLogP5.94
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide?
The IUPAC name of 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide (CID 164543447) is 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide.
What is the SMILES notation for 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide?
The canonical SMILES for 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide is CC(C)OCCOc1ccc(C(/C=C\N)=C/Cc2cc(CN3CCC(F)(F)C(N)C3)cc(-c3ccc(C(F)(F)F)nc3)c2)cc1.NC=O.
What is the InChIKey of 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide?
The InChIKey is YEHZYZUHKQWOSK-DTWSDDNSSA-N. The full InChI is InChI=1S/C34H39F5N4O2.CH3NO/c1-23(2)44-15-16-45-30-8-5-26(6-9-30)27(11-13-40)4-3-24-17-25(21-43-14-12-33(35,36)31(41)22-43)19-29(18-24)28-7-10-32(42-20-28)34(37,38)39;2-1-3/h4-11,13,17-20,23,31H,3,12,14-16,21-22,40-41H2,1-2H3;1H,(H2,2,3)/b13-11-,27-4+;.
What are the key properties of 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide?
1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide has a molecular weight of 675.74 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2E,4Z)-5-amino-3-[4-(2-propan-2-yloxyethoxy)phenyl]penta-2,4-dienyl]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-amine;formamide is sourced from PubChem (CID 164543447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).