1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde

C15H19BrClF2N3O — CID 137411410

IUPAC1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde
SMILESCNC(CC1(C=O)CCN(c2c(Cl)cncc2Br)CC1)C(F)F
InChIInChI=1S/C15H19BrClF2N3O/c1-20-12(14(18)19)6-15(9-23)2-4-22(5-3-15)13-10(16)7-21-8-11(13)17/h7-9,12,14,20H,2-6H2,1H3
InChIKeyQSFTUDMNQSXEMV-UHFFFAOYSA-N
MW410.69 g/mol
LogP3.53
Rot. Bonds6

About 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde

1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde (PubChem CID 137411410) has the molecular formula C15H19BrClF2N3O and a molecular weight of 410.69 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde
PubChem CID137411410
Molecular FormulaC15H19BrClF2N3O
Molecular Weight410.69 g/mol
Exact Mass409.04
IUPAC Name1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde
SMILESCNC(CC1(C=O)CCN(c2c(Cl)cncc2Br)CC1)C(F)F
InChIInChI=1S/C15H19BrClF2N3O/c1-20-12(14(18)19)6-15(9-23)2-4-22(5-3-15)13-10(16)7-21-8-11(13)17/h7-9,12,14,20H,2-6H2,1H3
InChIKeyQSFTUDMNQSXEMV-UHFFFAOYSA-N
XLogP3.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Bromo-5-chloro-4-pyridinyl)-4-fluoropiperidine-4-carboxamide
CID 118408029
8-(3-Bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 118408094
(3R)-8-(3-bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 118408101
(3S)-8-(3-bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 129037606
1-(3-bromo-5-chloro-4-pyridinyl)-4-fluoro-N-methylpiperidine-4-carboxamide
CID 137411448
7-(3-Bromo-5-chloropyridin-4-yl)-2,7-diazaspiro[4.5]decan-1-one
CID 91928413
1-(3-Bromo-5-chloropyridin-4-yl)piperidine-4-carboxamide
CID 45274281
8-(3-Bromo-5-chloropyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 118395084
1-(3-Bromo-5-chloro-4-pyridinyl)-4-(methylamino)piperidine-4-carboxamide
CID 118407961
8-(3-Bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,3-dione
CID 118408010
1-(3-Bromo-5-chloro-4-pyridinyl)-4-[2-(methylamino)ethyl]piperidine-4-carbaldehyde
CID 137411409
4-Amino-1-(3-bromo-5-chloro-4-pyridinyl)piperidine-4-carbaldehyde
CID 137411433

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde (CID 137411410) is 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde is CNC(CC1(C=O)CCN(c2c(Cl)cncc2Br)CC1)C(F)F.
What is the InChIKey of 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde?
The InChIKey is QSFTUDMNQSXEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClF2N3O/c1-20-12(14(18)19)6-15(9-23)2-4-22(5-3-15)13-10(16)7-21-8-11(13)17/h7-9,12,14,20H,2-6H2,1H3.
What are the key properties of 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde?
1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde has a molecular weight of 410.69 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 137411410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).