2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

C28H33F3N4O3 — CID 57344315

IUPAC2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(C2CCC(NC(C(N)=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cn1
InChIInChI=1S/C28H33F3N4O3/c1-38-24-8-5-20(16-33-24)18-3-6-21(7-4-18)34-27(28(32)37)19-10-12-35(13-11-19)25(36)9-2-17-14-22(29)26(31)23(30)15-17/h2,5,8-9,14-16,18-19,21,27,34H,3-4,6-7,10-13H2,1H3,(H2,32,37)/b9-2+
InChIKeyDJVMQYNGQRZYRW-XNWCZRBMSA-N
MW530.59 g/mol
LogP3.93
Rot. Bonds8

About 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 57344315) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID57344315
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Name2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(C2CCC(NC(C(N)=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cn1
InChIInChI=1S/C28H33F3N4O3/c1-38-24-8-5-20(16-33-24)18-3-6-21(7-4-18)34-27(28(32)37)19-10-12-35(13-11-19)25(36)9-2-17-14-22(29)26(31)23(30)15-17/h2,5,8-9,14-16,18-19,21,27,34H,3-4,6-7,10-13H2,1H3,(H2,32,37)/b9-2+
InChIKeyDJVMQYNGQRZYRW-XNWCZRBMSA-N
XLogP3.93
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (CID 57344315) is 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is COc1ccc(C2CCC(NC(C(N)=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cn1.
What is the InChIKey of 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is DJVMQYNGQRZYRW-XNWCZRBMSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-38-24-8-5-20(16-33-24)18-3-6-21(7-4-18)34-27(28(32)37)19-10-12-35(13-11-19)25(36)9-2-17-14-22(29)26(31)23(30)15-17/h2,5,8-9,14-16,18-19,21,27,34H,3-4,6-7,10-13H2,1H3,(H2,32,37)/b9-2+.
What are the key properties of 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 530.59 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 57344315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).