(2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide

C22H31F2N3O2 — CID 155183449

IUPAC(2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
SMILESC=Nc1c(C(F)F)ccc(N2C[C@@H](C)C[C@@H](NC(=O)[C@@H](O)C(C)C)C2)c1/C=C\C
InChIInChI=1S/C22H31F2N3O2/c1-6-7-16-18(9-8-17(21(23)24)19(16)25-5)27-11-14(4)10-15(12-27)26-22(29)20(28)13(2)3/h6-9,13-15,20-21,28H,5,10-12H2,1-4H3,(H,26,29)/b7-6-/t14-,15+,20-/m0/s1
InChIKeyDSIHOTLUIVTDNE-OTXJJFCKSA-N
MW407.51 g/mol
LogP4.34
Rot. Bonds7

About (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide

(2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide (PubChem CID 155183449) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
PubChem CID155183449
Molecular FormulaC22H31F2N3O2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name(2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
SMILESC=Nc1c(C(F)F)ccc(N2C[C@@H](C)C[C@@H](NC(=O)[C@@H](O)C(C)C)C2)c1/C=C\C
InChIInChI=1S/C22H31F2N3O2/c1-6-7-16-18(9-8-17(21(23)24)19(16)25-5)27-11-14(4)10-15(12-27)26-22(29)20(28)13(2)3/h6-9,13-15,20-21,28H,5,10-12H2,1-4H3,(H,26,29)/b7-6-/t14-,15+,20-/m0/s1
InChIKeyDSIHOTLUIVTDNE-OTXJJFCKSA-N
XLogP4.34
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide
CID 162572461
2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide
CID 166770237
N-[1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-(trifluoromethyl)piperidin-3-yl]-3-hydroxy-3-methylbutanamide
CID 155183522
(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608
N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
CID 145336526
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide
CID 129240938
2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 166776913
N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol
CID 145336503
2-amino-N-[(3R,5S)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]propanamide
CID 129241150
1-[4-cyano-3-(ethylideneamino)-2-(methylideneamino)phenyl]-N,5-dimethylpiperidine-3-carboxamide
CID 146229487
N-[1-(3,4-dimethylphenyl)-5-methylpiperidin-3-yl]-2-methylpropanamide
CID 112542777
(2R)-2-methoxy-N-[(3R,5S)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]propanamide
CID 129241388

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide (CID 155183449) is (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide is C=Nc1c(C(F)F)ccc(N2C[C@@H](C)C[C@@H](NC(=O)[C@@H](O)C(C)C)C2)c1/C=C\C.
What is the InChIKey of (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
The InChIKey is DSIHOTLUIVTDNE-OTXJJFCKSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c1-6-7-16-18(9-8-17(21(23)24)19(16)25-5)27-11-14(4)10-15(12-27)26-22(29)20(28)13(2)3/h6-9,13-15,20-21,28H,5,10-12H2,1-4H3,(H,26,29)/b7-6-/t14-,15+,20-/m0/s1.
What are the key properties of (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide has a molecular weight of 407.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,5S)-1-[4-(difluoromethyl)-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 155183449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).