(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide

C27H30FN3O2 — CID 10138606

IUPAC(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
SMILESCC(C)C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C27H30FN3O2/c1-19(2)25(30-26(32)11-6-20-4-3-5-21(16-20)17-29)18-31-14-12-23(13-15-31)27(33)22-7-9-24(28)10-8-22/h3-11,16,19,23,25H,12-15,18H2,1-2H3,(H,30,32)/b11-6+
InChIKeyOMHSBQFTIKEDCH-IZZDOVSWSA-N
MW447.55 g/mol
LogP4.45
Rot. Bonds8

About (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide

(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide (PubChem CID 10138606) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
PubChem CID10138606
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
SMILESCC(C)C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C27H30FN3O2/c1-19(2)25(30-26(32)11-6-20-4-3-5-21(16-20)17-29)18-31-14-12-23(13-15-31)27(33)22-7-9-24(28)10-8-22/h3-11,16,19,23,25H,12-15,18H2,1-2H3,(H,30,32)/b11-6+
InChIKeyOMHSBQFTIKEDCH-IZZDOVSWSA-N
XLogP4.45
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-cyanophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 51123723
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 57355835
(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide
CID 10162640
3-(3-cyanophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]prop-2-enamide
CID 76924053
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
(3S)-3-[[(Z)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-cyclohexylpropanamide
CID 97359594
(E)-N-[2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 19747696

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide (CID 10138606) is (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide is CC(C)C(CN1CCC(C(=O)c2ccc(F)cc2)CC1)NC(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide?
The InChIKey is OMHSBQFTIKEDCH-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-19(2)25(30-26(32)11-6-20-4-3-5-21(16-20)17-29)18-31-14-12-23(13-15-31)27(33)22-7-9-24(28)10-8-22/h3-11,16,19,23,25H,12-15,18H2,1-2H3,(H,30,32)/b11-6+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide has a molecular weight of 447.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 10138606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).